Molecule SMILES: CC1C2CC3(CN3)C1O2
Rotational constants A, B, C (GHz): 2.59449, 1.68446, 1.36339
Dipole moment mu (Debye): 1.8403
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1030.6111
Zero-point vibrational energy (Hartree): 0.172491
Internal energy at 0 K (Hartree): -403.098324
Internal energy at 298.15 K (Hartree): -403.090593
Enthalpy at 298.15 K (Hartree): -403.089649
Free energy at 298.15 K (Hartree): -403.130205
Heat capacity at 298.15 K (cal/mol K): 31.2
Atomization energy at 0 K (kcal/mol): -1894.7489927931
Atomization energy at 298.15 K (kcal/mol): -1907.6731681571
Atomization enthalpy at 298.15 K (kcal/mol): -1918.93507218
Atomization free energy at 298.15 K (kcal/mol): -1758.5061212401