Molecule SMILES: OC1(CC1C=O)C#C
Rotational constants A, B, C (GHz): 4.04922, 1.26802, 1.20391
Dipole moment mu (Debye): 4.1299
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1017.4537
Zero-point vibrational energy (Hartree): 0.103685
Internal energy at 0 K (Hartree): -382.492759
Internal energy at 298.15 K (Hartree): -382.484522
Enthalpy at 298.15 K (Hartree): -382.483578
Free energy at 298.15 K (Hartree): -382.5254
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1431.555734479
Atomization energy at 298.15 K (kcal/mol): -1438.8304463161
Atomization enthalpy at 298.15 K (kcal/mol): -1446.535001818
Atomization free energy at 298.15 K (kcal/mol): -1338.3963758481