Molecule SMILES: OC1(CC1C1CO1)C#C
Rotational constants A, B, C (GHz): 3.41569, 0.94412, 0.92125
Dipole moment mu (Debye): 2.0458
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1328.9127
Zero-point vibrational energy (Hartree): 0.132841
Internal energy at 0 K (Hartree): -421.743082
Internal energy at 298.15 K (Hartree): -421.73399
Enthalpy at 298.15 K (Hartree): -421.733046
Free energy at 298.15 K (Hartree): -421.777234
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1684.4449990241
Atomization energy at 298.15 K (kcal/mol): -1693.8494764071
Atomization enthalpy at 298.15 K (kcal/mol): -1703.332392415
Atomization free energy at 298.15 K (kcal/mol): -1569.7357263151