Molecule SMILES: OC1C2CC2(C#C)C1O
Rotational constants A, B, C (GHz): 3.28447, 1.24369, 1.07956
Dipole moment mu (Debye): 2.1048
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1134.2055
Zero-point vibrational energy (Hartree): 0.133967
Internal energy at 0 K (Hartree): -421.759371
Internal energy at 298.15 K (Hartree): -421.750467
Enthalpy at 298.15 K (Hartree): -421.749523
Free energy at 298.15 K (Hartree): -421.792737
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -1694.6664931251
Atomization energy at 298.15 K (kcal/mol): -1704.1889422001
Atomization enthalpy at 298.15 K (kcal/mol): -1713.671858208
Atomization free energy at 298.15 K (kcal/mol): -1579.4639983421