Molecule SMILES: CC1C(=NO)C2CC12C
Rotational constants A, B, C (GHz): 2.82008, 1.23081, 1.04991
Dipole moment mu (Debye): 1.3833
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1233.8397
Zero-point vibrational energy (Hartree): 0.169173
Internal energy at 0 K (Hartree): -403.088582
Internal energy at 298.15 K (Hartree): -403.079221
Enthalpy at 298.15 K (Hartree): -403.078277
Free energy at 298.15 K (Hartree): -403.122213
Heat capacity at 298.15 K (cal/mol K): 35.674
Atomization energy at 0 K (kcal/mol): -1888.635800115
Atomization energy at 298.15 K (kcal/mol): -1900.5371358091
Atomization enthalpy at 298.15 K (kcal/mol): -1911.799039832
Atomization free energy at 298.15 K (kcal/mol): -1753.491069312