Molecule SMILES: CC12CN1C1C(O)C21O
Rotational constants A, B, C (GHz): 2.3816, 1.74552, 1.29871
Dipole moment mu (Debye): 1.9234
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1027.9967
Zero-point vibrational energy (Hartree): 0.145439
Internal energy at 0 K (Hartree): -438.982653
Internal energy at 298.15 K (Hartree): -438.973956
Enthalpy at 298.15 K (Hartree): -438.973012
Free energy at 298.15 K (Hartree): -439.015236
Heat capacity at 298.15 K (cal/mol K): 33.943
Atomization energy at 0 K (kcal/mol): -1685.8311664051
Atomization energy at 298.15 K (kcal/mol): -1696.371435078
Atomization enthalpy at 298.15 K (kcal/mol): -1706.447347091
Atomization free energy at 298.15 K (kcal/mol): -1563.1437442701