Molecule SMILES: O=CC(=O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 1.97837, 1.74865, 1.18332
Dipole moment mu (Debye): 1.9783
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.1094
HOMO-LUMO gap (Hartree): 0.1471
Electronic spatial extent r2 (Bohr^2): 1043.0977
Zero-point vibrational energy (Hartree): 0.084471
Internal energy at 0 K (Hartree): -456.503027
Internal energy at 298.15 K (Hartree): -456.494115
Enthalpy at 298.15 K (Hartree): -456.493171
Free energy at 298.15 K (Hartree): -456.537696
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1397.8177130941
Atomization energy at 298.15 K (kcal/mol): -1403.7803036121
Atomization enthalpy at 298.15 K (kcal/mol): -1410.8912356001
Atomization free energy at 298.15 K (kcal/mol): -1309.91876241