Molecule SMILES: OC1C2CC1(O)C2C#C
Rotational constants A, B, C (GHz): 2.55333, 1.34701, 1.25502
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1087.2359
Zero-point vibrational energy (Hartree): 0.134088
Internal energy at 0 K (Hartree): -421.73647
Internal energy at 298.15 K (Hartree): -421.727892
Enthalpy at 298.15 K (Hartree): -421.726948
Free energy at 298.15 K (Hartree): -421.769145
Heat capacity at 298.15 K (cal/mol K): 33.449
Atomization energy at 0 K (kcal/mol): -1680.2959095161
Atomization energy at 298.15 K (kcal/mol): -1690.022926525
Atomization enthalpy at 298.15 K (kcal/mol): -1699.505842533
Atomization free energy at 298.15 K (kcal/mol): -1564.6598060141