Molecule SMILES: CC1C(O)C1C#C
Rotational constants A, B, C (GHz): 3.60739, 2.33779, 1.98415
Dipole moment mu (Debye): 1.0958
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 724.9841
Zero-point vibrational energy (Hartree): 0.122715
Internal energy at 0 K (Hartree): -308.469258
Internal energy at 298.15 K (Hartree): -308.46136
Enthalpy at 298.15 K (Hartree): -308.460415
Free energy at 298.15 K (Hartree): -308.500958
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1456.989929267
Atomization energy at 298.15 K (kcal/mol): -1465.365919399
Atomization enthalpy at 298.15 K (kcal/mol): -1473.663470906
Atomization free energy at 298.15 K (kcal/mol): -1359.2522649721