Molecule SMILES: OC1(CC1CC=O)C#C
Rotational constants A, B, C (GHz): 4.04848, 0.78004, 0.74473
Dipole moment mu (Debye): 3.6516
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1517.8844
Zero-point vibrational energy (Hartree): 0.131777
Internal energy at 0 K (Hartree): -421.779
Internal energy at 298.15 K (Hartree): -421.769312
Enthalpy at 298.15 K (Hartree): -421.768368
Free energy at 298.15 K (Hartree): -421.81423
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -1706.9838672861
Atomization energy at 298.15 K (kcal/mol): -1716.014349305
Atomization enthalpy at 298.15 K (kcal/mol): -1725.497265313
Atomization free energy at 298.15 K (kcal/mol): -1592.951049279