Molecule SMILES: CC1N2C(C)C(O)C12C
Rotational constants A, B, C (GHz): 2.04985, 1.5269, 1.39034
Dipole moment mu (Debye): 1.8117
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1139.5115
Zero-point vibrational energy (Hartree): 0.192755
Internal energy at 0 K (Hartree): -404.307475
Internal energy at 298.15 K (Hartree): -404.297545
Enthalpy at 298.15 K (Hartree): -404.2966
Free energy at 298.15 K (Hartree): -404.34131
Heat capacity at 298.15 K (cal/mol K): 37.764
Atomization energy at 0 K (kcal/mol): -2025.650507738
Atomization energy at 298.15 K (kcal/mol): -2038.9718962991
Atomization enthalpy at 298.15 K (kcal/mol): -2051.419164823
Atomization free energy at 298.15 K (kcal/mol): -1877.2628269991