Molecule SMILES: COC1CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.78436, 1.30668, 1.16132
Dipole moment mu (Debye): 1.7954
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1121.8404
Zero-point vibrational energy (Hartree): 0.172959
Internal energy at 0 K (Hartree): -403.104896
Internal energy at 298.15 K (Hartree): -403.097163
Enthalpy at 298.15 K (Hartree): -403.096219
Free energy at 298.15 K (Hartree): -403.13726
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1898.8729819411
Atomization energy at 298.15 K (kcal/mol): -1911.7959022871
Atomization enthalpy at 298.15 K (kcal/mol): -1923.05780631
Atomization free energy at 298.15 K (kcal/mol): -1762.9331972351