Molecule SMILES: CC1CCN=COC1=O
Rotational constants A, B, C (GHz): 2.48259, 1.61075, 1.05675
Dipole moment mu (Debye): 2.8553
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1129.0694
Zero-point vibrational energy (Hartree): 0.148211
Internal energy at 0 K (Hartree): -439.127696
Internal energy at 298.15 K (Hartree): -439.11933
Enthalpy at 298.15 K (Hartree): -439.118385
Free energy at 298.15 K (Hartree): -439.160918
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1776.8469542921
Atomization energy at 298.15 K (kcal/mol): -1787.594928444
Atomization enthalpy at 298.15 K (kcal/mol): -1797.670212948
Atomization free energy at 298.15 K (kcal/mol): -1654.560510408