Molecule SMILES: OC1C=CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.14862, 1.84978, 1.08067
Dipole moment mu (Debye): 4.4721
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1069.1898
Zero-point vibrational energy (Hartree): 0.110866
Internal energy at 0 K (Hartree): -420.609597
Internal energy at 298.15 K (Hartree): -420.601072
Enthalpy at 298.15 K (Hartree): -420.600128
Free energy at 298.15 K (Hartree): -420.643432
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1601.0245800731
Atomization energy at 298.15 K (kcal/mol): -1609.0077495711
Atomization enthalpy at 298.15 K (kcal/mol): -1617.304673569
Atomization free energy at 298.15 K (kcal/mol): -1499.487348783