Molecule SMILES: OC1C(CC#C)CC1=O
Rotational constants A, B, C (GHz): 3.05295, 1.04484, 0.89989
Dipole moment mu (Debye): 1.6847
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1297.1316
Zero-point vibrational energy (Hartree): 0.133017
Internal energy at 0 K (Hartree): -421.793116
Internal energy at 298.15 K (Hartree): -421.783838
Enthalpy at 298.15 K (Hartree): -421.782894
Free energy at 298.15 K (Hartree): -421.827673
Heat capacity at 298.15 K (cal/mol K): 33.796
Atomization energy at 0 K (kcal/mol): -1715.8417843301
Atomization energy at 298.15 K (kcal/mol): -1725.1295450391
Atomization enthalpy at 298.15 K (kcal/mol): -1734.612461047
Atomization free energy at 298.15 K (kcal/mol): -1601.3866527661