Molecule SMILES: O=C1COC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.53305, 1.4663, 1.19119
Dipole moment mu (Debye): 2.8973
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.107
HOMO-LUMO gap (Hartree): 0.1347
Electronic spatial extent r2 (Bohr^2): 1033.6017
Zero-point vibrational energy (Hartree): 0.086744
Internal energy at 0 K (Hartree): -456.534339
Internal energy at 298.15 K (Hartree): -456.526288
Enthalpy at 298.15 K (Hartree): -456.525344
Free energy at 298.15 K (Hartree): -456.56756
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1417.4662749021
Atomization energy at 298.15 K (kcal/mol): -1423.969150669
Atomization enthalpy at 298.15 K (kcal/mol): -1431.080082657
Atomization free energy at 298.15 K (kcal/mol): -1328.658691186