Molecule SMILES: COC12CC1C1(CN1)C2
Rotational constants A, B, C (GHz): 4.32533, 1.04204, 0.97483
Dipole moment mu (Debye): 1.0633
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1285.1588
Zero-point vibrational energy (Hartree): 0.170376
Internal energy at 0 K (Hartree): -403.075394
Internal energy at 298.15 K (Hartree): -403.066732
Enthalpy at 298.15 K (Hartree): -403.065788
Free energy at 298.15 K (Hartree): -403.10878
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1880.3602114231
Atomization energy at 298.15 K (kcal/mol): -1892.7001759081
Atomization enthalpy at 298.15 K (kcal/mol): -1903.962079931
Atomization free energy at 298.15 K (kcal/mol): -1745.0617409151