Molecule SMILES: CC1OCC11CC1C#C
Rotational constants A, B, C (GHz): 2.59862, 1.25572, 1.08772
Dipole moment mu (Debye): 1.4563
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1202.1517
Zero-point vibrational energy (Hartree): 0.157037
Internal energy at 0 K (Hartree): -385.825619
Internal energy at 298.15 K (Hartree): -385.816503
Enthalpy at 298.15 K (Hartree): -385.815559
Free energy at 298.15 K (Hartree): -385.859601
Heat capacity at 298.15 K (cal/mol K): 34.258
Atomization energy at 0 K (kcal/mol): -1872.5709422061
Atomization energy at 298.15 K (kcal/mol): -1883.73809237
Atomization enthalpy at 298.15 K (kcal/mol): -1894.407000388
Atomization free energy at 298.15 K (kcal/mol): -1744.640054867