Molecule SMILES: CC1C2N1C1CC21O
Rotational constants A, B, C (GHz): 4.81962, 1.54771, 1.40302
Dipole moment mu (Debye): 2.5409
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 932.7683
Zero-point vibrational energy (Hartree): 0.141144
Internal energy at 0 K (Hartree): -363.768531
Internal energy at 298.15 K (Hartree): -363.76112
Enthalpy at 298.15 K (Hartree): -363.760175
Free energy at 298.15 K (Hartree): -363.799565
Heat capacity at 298.15 K (cal/mol K): 29.311
Atomization energy at 0 K (kcal/mol): -1591.991588018
Atomization energy at 298.15 K (kcal/mol): -1602.450280521
Atomization enthalpy at 298.15 K (kcal/mol): -1611.933196529
Atomization free energy at 298.15 K (kcal/mol): -1477.715296519