Molecule SMILES: OC(CC#C)C1CC1O
Rotational constants A, B, C (GHz): 4.1322, 0.85494, 0.77192
Dipole moment mu (Debye): 2.6536
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1476.0314
Zero-point vibrational energy (Hartree): 0.156711
Internal energy at 0 K (Hartree): -422.966669
Internal energy at 298.15 K (Hartree): -422.956979
Enthalpy at 298.15 K (Hartree): -422.956035
Free energy at 298.15 K (Hartree): -423.001507
Heat capacity at 298.15 K (cal/mol K): 36.378
Atomization energy at 0 K (kcal/mol): -1824.4052338931
Atomization energy at 298.15 K (kcal/mol): -1835.2115663821
Atomization enthalpy at 298.15 K (kcal/mol): -1845.8804744
Atomization free energy at 298.15 K (kcal/mol): -1696.755470586