Molecule SMILES: OC1COCC=C1C#N
Rotational constants A, B, C (GHz): 2.8408, 1.38406, 0.97512
Dipole moment mu (Debye): 2.8233
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1150.77
Zero-point vibrational energy (Hartree): 0.125014
Internal energy at 0 K (Hartree): -437.898687
Internal energy at 298.15 K (Hartree): -437.890523
Enthalpy at 298.15 K (Hartree): -437.889579
Free energy at 298.15 K (Hartree): -437.931544
Heat capacity at 298.15 K (cal/mol K): 30.247
Atomization energy at 0 K (kcal/mol): -1633.4843656251
Atomization energy at 298.15 K (kcal/mol): -1642.581991107
Atomization enthalpy at 298.15 K (kcal/mol): -1651.47191111
Atomization free energy at 298.15 K (kcal/mol): -1524.339842728