Molecule SMILES: O=CC1OCC=C1C#N
Rotational constants A, B, C (GHz): 2.44161, 1.47939, 1.04141
Dipole moment mu (Debye): 2.8375
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1101.3277
Zero-point vibrational energy (Hartree): 0.100067
Internal energy at 0 K (Hartree): -436.701756
Internal energy at 298.15 K (Hartree): -436.693708
Enthalpy at 298.15 K (Hartree): -436.692764
Free energy at 298.15 K (Hartree): -436.7353
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1510.2510106601
Atomization energy at 298.15 K (kcal/mol): -1517.644321698
Atomization enthalpy at 298.15 K (kcal/mol): -1525.348249691
Atomization free energy at 298.15 K (kcal/mol): -1414.908548218