Molecule SMILES: O=CC1CCN=COC1
Rotational constants A, B, C (GHz): 3.27146, 1.1208, 0.888
Dipole moment mu (Debye): 1.3682
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1269.8432
Zero-point vibrational energy (Hartree): 0.148058
Internal energy at 0 K (Hartree): -439.093436
Internal energy at 298.15 K (Hartree): -439.084849
Enthalpy at 298.15 K (Hartree): -439.083905
Free energy at 298.15 K (Hartree): -439.128099
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1755.348495952
Atomization energy at 298.15 K (kcal/mol): -1765.9577906151
Atomization enthalpy at 298.15 K (kcal/mol): -1776.033702628
Atomization free energy at 298.15 K (kcal/mol): -1633.9662925371