Molecule SMILES: C1C=C(CC1=O)C#N
Rotational constants A, B, C (GHz): 5.98426, 1.28658, 1.07288
Dipole moment mu (Debye): 2.7311
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1006.4012
Zero-point vibrational energy (Hartree): 0.095624
Internal energy at 0 K (Hartree): -361.512854
Internal energy at 298.15 K (Hartree): -361.505918
Enthalpy at 298.15 K (Hartree): -361.504973
Free energy at 298.15 K (Hartree): -361.5445
Heat capacity at 298.15 K (cal/mol K): 25.119
Atomization energy at 0 K (kcal/mol): -1432.2372092531
Atomization energy at 298.15 K (kcal/mol): -1439.4397575551
Atomization enthalpy at 298.15 K (kcal/mol): -1446.550689543
Atomization free energy at 298.15 K (kcal/mol): -1345.086876806