Molecule SMILES: CC1C2C(O)C1C21CN1
Rotational constants A, B, C (GHz): 3.08837, 1.35837, 1.08442
Dipole moment mu (Debye): 0.206
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1163.5491
Zero-point vibrational energy (Hartree): 0.171033
Internal energy at 0 K (Hartree): -403.055571
Internal energy at 298.15 K (Hartree): -403.047158
Enthalpy at 298.15 K (Hartree): -403.046214
Free energy at 298.15 K (Hartree): -403.087938
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -1867.9211005161
Atomization energy at 298.15 K (kcal/mol): -1880.4173147421
Atomization enthalpy at 298.15 K (kcal/mol): -1891.679218765
Atomization free energy at 298.15 K (kcal/mol): -1731.983198337