Molecule SMILES: CC1COC1C#C
Rotational constants A, B, C (GHz): 3.99528, 2.43626, 1.73068
Dipole moment mu (Debye): 1.9423
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 744.0195
Zero-point vibrational energy (Hartree): 0.123705
Internal energy at 0 K (Hartree): -308.462299
Internal energy at 298.15 K (Hartree): -308.454929
Enthalpy at 298.15 K (Hartree): -308.453985
Free energy at 298.15 K (Hartree): -308.49428
Heat capacity at 298.15 K (cal/mol K): 26.355
Atomization energy at 0 K (kcal/mol): -1452.623094136
Atomization energy at 298.15 K (kcal/mol): -1461.33040902
Atomization enthalpy at 298.15 K (kcal/mol): -1469.628588036
Atomization free energy at 298.15 K (kcal/mol): -1355.06175987