Molecule SMILES: OC1CC(=O)C1CC#C
Rotational constants A, B, C (GHz): 2.69367, 1.18706, 0.91228
Dipole moment mu (Debye): 3.8313
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1270.3284
Zero-point vibrational energy (Hartree): 0.132725
Internal energy at 0 K (Hartree): -421.791725
Internal energy at 298.15 K (Hartree): -421.782391
Enthalpy at 298.15 K (Hartree): -421.781447
Free energy at 298.15 K (Hartree): -421.826577
Heat capacity at 298.15 K (cal/mol K): 33.972
Atomization energy at 0 K (kcal/mol): -1714.968919311
Atomization energy at 298.15 K (kcal/mol): -1724.2215395161
Atomization enthalpy at 298.15 K (kcal/mol): -1733.704455524
Atomization free energy at 298.15 K (kcal/mol): -1600.698902902