Molecule SMILES: OC12CC1CC2(O)C#C
Rotational constants A, B, C (GHz): 2.51094, 1.51773, 1.33408
Dipole moment mu (Debye): 0.8116
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1035.0099
Zero-point vibrational energy (Hartree): 0.133028
Internal energy at 0 K (Hartree): -421.750554
Internal energy at 298.15 K (Hartree): -421.741683
Enthalpy at 298.15 K (Hartree): -421.740738
Free energy at 298.15 K (Hartree): -421.78343
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -1689.1337462721
Atomization energy at 298.15 K (kcal/mol): -1698.6769031441
Atomization enthalpy at 298.15 K (kcal/mol): -1708.1591916431
Atomization free energy at 298.15 K (kcal/mol): -1573.623772079