Molecule SMILES: COC(=O)COCC#C
Rotational constants A, B, C (GHz): 6.93587, 0.59889, 0.55705
Dipole moment mu (Debye): 2.7682
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1917.1673
Zero-point vibrational energy (Hartree): 0.131461
Internal energy at 0 K (Hartree): -458.935484
Internal energy at 298.15 K (Hartree): -458.924987
Enthalpy at 298.15 K (Hartree): -458.924042
Free energy at 298.15 K (Hartree): -458.972981
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1668.503132879
Atomization energy at 298.15 K (kcal/mol): -1677.025332608
Atomization enthalpy at 298.15 K (kcal/mol): -1686.507621107
Atomization free energy at 298.15 K (kcal/mol): -1555.636854103