Molecule SMILES: COC1C2CN2CC1=O
Rotational constants A, B, C (GHz): 2.74745, 1.52931, 1.1056
Dipole moment mu (Debye): 1.1595
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1110.1084
Zero-point vibrational energy (Hartree): 0.14721
Internal energy at 0 K (Hartree): -439.062491
Internal energy at 298.15 K (Hartree): -439.054147
Enthalpy at 298.15 K (Hartree): -439.053202
Free energy at 298.15 K (Hartree): -439.095966
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1735.9302299471
Atomization energy at 298.15 K (kcal/mol): -1746.692009297
Atomization enthalpy at 298.15 K (kcal/mol): -1756.767293801
Atomization free energy at 298.15 K (kcal/mol): -1613.8025458401