Molecule SMILES: CC1(C)C2C3C(O)C2N13
Rotational constants A, B, C (GHz): 3.87184, 1.23924, 1.14386
Dipole moment mu (Debye): 2.2506
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1147.795
Zero-point vibrational energy (Hartree): 0.170069
Internal energy at 0 K (Hartree): -403.053889
Internal energy at 298.15 K (Hartree): -403.045583
Enthalpy at 298.15 K (Hartree): -403.044639
Free energy at 298.15 K (Hartree): -403.086149
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1866.8656303781
Atomization energy at 298.15 K (kcal/mol): -1879.4289880671
Atomization enthalpy at 298.15 K (kcal/mol): -1890.69089209
Atomization free energy at 298.15 K (kcal/mol): -1730.8605847361