Molecule SMILES: COC1(CCC1O)C#C
Rotational constants A, B, C (GHz): 2.03717, 1.42226, 1.27637
Dipole moment mu (Debye): 2.3303
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1146.2225
Zero-point vibrational energy (Hartree): 0.156517
Internal energy at 0 K (Hartree): -422.967025
Internal energy at 298.15 K (Hartree): -422.957405
Enthalpy at 298.15 K (Hartree): -422.95646
Free energy at 298.15 K (Hartree): -423.001138
Heat capacity at 298.15 K (cal/mol K): 36.009
Atomization energy at 0 K (kcal/mol): -1824.628627097
Atomization energy at 298.15 K (kcal/mol): -1835.4788852161
Atomization enthalpy at 298.15 K (kcal/mol): -1846.147165725
Atomization free energy at 298.15 K (kcal/mol): -1696.5239197651