Molecule SMILES: OC1CC1C#CCC=O
Rotational constants A, B, C (GHz): 4.54023, 0.61525, 0.58129
Dipole moment mu (Debye): 1.7782
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1865.8801
Zero-point vibrational energy (Hartree): 0.132225
Internal energy at 0 K (Hartree): -421.786204
Internal energy at 298.15 K (Hartree): -421.776072
Enthalpy at 298.15 K (Hartree): -421.775128
Free energy at 298.15 K (Hartree): -421.824476
Heat capacity at 298.15 K (cal/mol K): 34.15
Atomization energy at 0 K (kcal/mol): -1711.5044421221
Atomization energy at 298.15 K (kcal/mol): -1720.256310145
Atomization enthalpy at 298.15 K (kcal/mol): -1729.739226153
Atomization free energy at 298.15 K (kcal/mol): -1599.3805064931