Molecule SMILES: O=CC#CC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.9744, 0.85897, 0.7139
Dipole moment mu (Debye): 3.925
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1496.2859
Zero-point vibrational energy (Hartree): 0.08589
Internal energy at 0 K (Hartree): -456.515184
Internal energy at 298.15 K (Hartree): -456.506225
Enthalpy at 298.15 K (Hartree): -456.505281
Free energy at 298.15 K (Hartree): -456.55087
Heat capacity at 298.15 K (cal/mol K): 29.312
Atomization energy at 0 K (kcal/mol): -1405.4463400071
Atomization energy at 298.15 K (kcal/mol): -1411.379437602
Atomization enthalpy at 298.15 K (kcal/mol): -1418.4903695901
Atomization free energy at 298.15 K (kcal/mol): -1318.185565976