Molecule SMILES: OC1(CC#C)CC1C=O
Rotational constants A, B, C (GHz): 4.78013, 0.81982, 0.79927
Dipole moment mu (Debye): 4.0729
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1430.6767
Zero-point vibrational energy (Hartree): 0.132191
Internal energy at 0 K (Hartree): -421.785662
Internal energy at 298.15 K (Hartree): -421.77619
Enthalpy at 298.15 K (Hartree): -421.775246
Free energy at 298.15 K (Hartree): -421.82026
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -1711.1643322441
Atomization energy at 298.15 K (kcal/mol): -1720.3303562071
Atomization enthalpy at 298.15 K (kcal/mol): -1729.813272215
Atomization free energy at 298.15 K (kcal/mol): -1596.734928549