Molecule SMILES: C#CCCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.72172, 0.71363, 0.70069
Dipole moment mu (Debye): 1.3248
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1616.2161
Zero-point vibrational energy (Hartree): 0.15796
Internal energy at 0 K (Hartree): -385.780633
Internal energy at 298.15 K (Hartree): -385.772039
Enthalpy at 298.15 K (Hartree): -385.771095
Free energy at 298.15 K (Hartree): -385.814774
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1844.3418223321
Atomization energy at 298.15 K (kcal/mol): -1855.8365321941
Atomization enthalpy at 298.15 K (kcal/mol): -1866.505440212
Atomization free energy at 298.15 K (kcal/mol): -1716.5107089241