Molecule SMILES: OC1CC11N=COC1=O
Rotational constants A, B, C (GHz): 2.86288, 1.56794, 1.18737
Dipole moment mu (Debye): 2.2302
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 999.1988
Zero-point vibrational energy (Hartree): 0.100904
Internal energy at 0 K (Hartree): -473.850774
Internal energy at 298.15 K (Hartree): -473.843346
Enthalpy at 298.15 K (Hartree): -473.842402
Free energy at 298.15 K (Hartree): -473.882808
Heat capacity at 298.15 K (cal/mol K): 27.844
Atomization energy at 0 K (kcal/mol): -1467.0852940591
Atomization energy at 298.15 K (kcal/mol): -1474.867033168
Atomization enthalpy at 298.15 K (kcal/mol): -1482.570961161
Atomization free energy at 298.15 K (kcal/mol): -1370.539269355