Molecule SMILES: CC1(C)C2C3C(O)C3N12
Rotational constants A, B, C (GHz): 2.9125, 1.52894, 1.19775
Dipole moment mu (Debye): 1.2465
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1095.2771
Zero-point vibrational energy (Hartree): 0.169315
Internal energy at 0 K (Hartree): -403.037537
Internal energy at 298.15 K (Hartree): -403.028765
Enthalpy at 298.15 K (Hartree): -403.027821
Free energy at 298.15 K (Hartree): -403.070493
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1856.6046032101
Atomization energy at 298.15 K (kcal/mol): -1868.8755417051
Atomization enthalpy at 298.15 K (kcal/mol): -1880.137445728
Atomization free energy at 298.15 K (kcal/mol): -1721.0363038321