Molecule SMILES: ON=C1C2CC1C2C#C
Rotational constants A, B, C (GHz): 2.22325, 1.57953, 1.08246
Dipole moment mu (Debye): 1.2117
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1120.695
Zero-point vibrational energy (Hartree): 0.122965
Internal energy at 0 K (Hartree): -400.60776
Internal energy at 298.15 K (Hartree): -400.599665
Enthalpy at 298.15 K (Hartree): -400.59872
Free energy at 298.15 K (Hartree): -400.640418
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -1587.600907545
Atomization energy at 298.15 K (kcal/mol): -1596.7424586571
Atomization enthalpy at 298.15 K (kcal/mol): -1605.631751151
Atomization free energy at 298.15 K (kcal/mol): -1478.587534029