Molecule SMILES: CC1OC1C(=O)C#C
Rotational constants A, B, C (GHz): 4.14291, 1.31299, 1.25807
Dipole moment mu (Debye): 3.6176
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1003.0092
Zero-point vibrational energy (Hartree): 0.103977
Internal energy at 0 K (Hartree): -382.494244
Internal energy at 298.15 K (Hartree): -382.486064
Enthalpy at 298.15 K (Hartree): -382.485119
Free energy at 298.15 K (Hartree): -382.527234
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1432.487585344
Atomization energy at 298.15 K (kcal/mol): -1439.798065194
Atomization enthalpy at 298.15 K (kcal/mol): -1447.501993187
Atomization free energy at 298.15 K (kcal/mol): -1339.547227354