Molecule SMILES: OC1(C#C)C2CC1C2=O
Rotational constants A, B, C (GHz): 2.41321, 1.83491, 1.20068
Dipole moment mu (Debye): 2.723
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1001.2211
Zero-point vibrational energy (Hartree): 0.110515
Internal energy at 0 K (Hartree): -420.545329
Internal energy at 298.15 K (Hartree): -420.537393
Enthalpy at 298.15 K (Hartree): -420.536449
Free energy at 298.15 K (Hartree): -420.577471
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -1560.6958316611
Atomization energy at 298.15 K (kcal/mol): -1569.0486039601
Atomization enthalpy at 298.15 K (kcal/mol): -1577.345527958
Atomization free energy at 298.15 K (kcal/mol): -1458.096227634