Molecule SMILES: OC1CC(=CC1=O)C#C
Rotational constants A, B, C (GHz): 3.81972, 1.06978, 0.8588
Dipole moment mu (Debye): 3.3252
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1265.9125
Zero-point vibrational energy (Hartree): 0.111545
Internal energy at 0 K (Hartree): -420.629297
Internal energy at 298.15 K (Hartree): -420.621077
Enthalpy at 298.15 K (Hartree): -420.620132
Free energy at 298.15 K (Hartree): -420.662329
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1613.3865073731
Atomization energy at 298.15 K (kcal/mol): -1621.561067116
Atomization enthalpy at 298.15 K (kcal/mol): -1629.857363605
Atomization free energy at 298.15 K (kcal/mol): -1511.3453863561