Molecule SMILES: OC1COCC=C1C#C
Rotational constants A, B, C (GHz): 2.86965, 1.37072, 0.9706
Dipole moment mu (Debye): 1.7557
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1177.2561
Zero-point vibrational energy (Hartree): 0.13528
Internal energy at 0 K (Hartree): -421.793739
Internal energy at 298.15 K (Hartree): -421.78524
Enthalpy at 298.15 K (Hartree): -421.784296
Free energy at 298.15 K (Hartree): -421.826718
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1716.2327224371
Atomization energy at 298.15 K (kcal/mol): -1726.009312657
Atomization enthalpy at 298.15 K (kcal/mol): -1735.492228665
Atomization free energy at 298.15 K (kcal/mol): -1600.7873816711