Molecule SMILES: OC1(C#C)C2CC1O2
Rotational constants A, B, C (GHz): 3.87458, 2.03128, 1.55888
Dipole moment mu (Debye): 1.6106
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 804.0843
Zero-point vibrational energy (Hartree): 0.104911
Internal energy at 0 K (Hartree): -382.422336
Internal energy at 298.15 K (Hartree): -382.415175
Enthalpy at 298.15 K (Hartree): -382.414231
Free energy at 298.15 K (Hartree): -382.453308
Heat capacity at 298.15 K (cal/mol K): 27.706
Atomization energy at 0 K (kcal/mol): -1387.364668172
Atomization energy at 298.15 K (kcal/mol): -1395.314579693
Atomization enthalpy at 298.15 K (kcal/mol): -1403.019135195
Atomization free energy at 298.15 K (kcal/mol): -1293.1579970201