Molecule SMILES: CN1CC1C12CC1CO2
Rotational constants A, B, C (GHz): 3.41414, 1.21147, 1.13249
Dipole moment mu (Debye): 2.3852
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1174.3206
Zero-point vibrational energy (Hartree): 0.170594
Internal energy at 0 K (Hartree): -403.065612
Internal energy at 298.15 K (Hartree): -403.057164
Enthalpy at 298.15 K (Hartree): -403.05622
Free energy at 298.15 K (Hartree): -403.098965
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1874.221918385
Atomization energy at 298.15 K (kcal/mol): -1886.6961697961
Atomization enthalpy at 298.15 K (kcal/mol): -1897.958073819
Atomization free energy at 298.15 K (kcal/mol): -1738.9027400801