Molecule SMILES: O=C1COC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.67262, 1.05615, 0.90372
Dipole moment mu (Debye): 2.8077
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1198.2159
Zero-point vibrational energy (Hartree): 0.100983
Internal energy at 0 K (Hartree): -436.705687
Internal energy at 298.15 K (Hartree): -436.698041
Enthalpy at 298.15 K (Hartree): -436.697096
Free energy at 298.15 K (Hartree): -436.738377
Heat capacity at 298.15 K (cal/mol K): 27.862
Atomization energy at 0 K (kcal/mol): -1512.7177485391
Atomization energy at 298.15 K (kcal/mol): -1520.363318195
Atomization enthalpy at 298.15 K (kcal/mol): -1528.066618679
Atomization free energy at 298.15 K (kcal/mol): -1416.8393934111