Molecule SMILES: CCCC#CC1CC1O
Rotational constants A, B, C (GHz): 4.83223, 0.55982, 0.52786
Dipole moment mu (Debye): 1.8219
Isotropic polarizability alpha (Bohr^3): 90.96
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 2158.646
Zero-point vibrational energy (Hartree): 0.180377
Internal energy at 0 K (Hartree): -387.053847
Internal energy at 298.15 K (Hartree): -387.043253
Enthalpy at 298.15 K (Hartree): -387.042309
Free energy at 298.15 K (Hartree): -387.090928
Heat capacity at 298.15 K (cal/mol K): 37.616
Atomization energy at 0 K (kcal/mol): -2015.4434463441
Atomization energy at 298.15 K (kcal/mol): -2027.4602436941
Atomization enthalpy at 298.15 K (kcal/mol): -2039.315143722
Atomization free energy at 298.15 K (kcal/mol): -1876.0862476241