Molecule SMILES: CC1C2CN2CC1CO
Rotational constants A, B, C (GHz): 2.27367, 1.45112, 1.08431
Dipole moment mu (Debye): 2.6142
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1205.9466
Zero-point vibrational energy (Hartree): 0.195597
Internal energy at 0 K (Hartree): -404.322129
Internal energy at 298.15 K (Hartree): -404.313187
Enthalpy at 298.15 K (Hartree): -404.312243
Free energy at 298.15 K (Hartree): -404.355514
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -2034.8460246241
Atomization energy at 298.15 K (kcal/mol): -2048.7873920771
Atomization enthalpy at 298.15 K (kcal/mol): -2061.23528811
Atomization free energy at 298.15 K (kcal/mol): -1886.1759648351