Molecule SMILES: OC1C(CC#C)C1C=O
Rotational constants A, B, C (GHz): 3.16635, 0.91204, 0.80497
Dipole moment mu (Debye): 2.4506
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1417.1545
Zero-point vibrational energy (Hartree): 0.132863
Internal energy at 0 K (Hartree): -421.777074
Internal energy at 298.15 K (Hartree): -421.767575
Enthalpy at 298.15 K (Hartree): -421.766631
Free energy at 298.15 K (Hartree): -421.812056
Heat capacity at 298.15 K (cal/mol K): 34.299
Atomization energy at 0 K (kcal/mol): -1705.7752849521
Atomization energy at 298.15 K (kcal/mol): -1714.9243661721
Atomization enthalpy at 298.15 K (kcal/mol): -1724.40728218
Atomization free energy at 298.15 K (kcal/mol): -1591.5868447131