Molecule SMILES: CC1C2N1CC=C2CO
Rotational constants A, B, C (GHz): 3.32671, 1.06501, 0.8716
Dipole moment mu (Debye): 2.2764
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1369.5277
Zero-point vibrational energy (Hartree): 0.170626
Internal energy at 0 K (Hartree): -403.12749
Internal energy at 298.15 K (Hartree): -403.118485
Enthalpy at 298.15 K (Hartree): -403.117541
Free energy at 298.15 K (Hartree): -403.161248
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1913.0509202871
Atomization energy at 298.15 K (kcal/mol): -1925.1756491851
Atomization enthalpy at 298.15 K (kcal/mol): -1936.437553208
Atomization free energy at 298.15 K (kcal/mol): -1777.985883127