Molecule SMILES: OCCCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.23142, 0.63572, 0.62774
Dipole moment mu (Debye): 3.102
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1812.4048
Zero-point vibrational energy (Hartree): 0.181816
Internal energy at 0 K (Hartree): -424.144299
Internal energy at 298.15 K (Hartree): -424.135135
Enthalpy at 298.15 K (Hartree): -424.134191
Free energy at 298.15 K (Hartree): -424.179404
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1935.5270376491
Atomization energy at 298.15 K (kcal/mol): -1948.44054536
Atomization enthalpy at 298.15 K (kcal/mol): -1960.295445388
Atomization free energy at 298.15 K (kcal/mol): -1794.6738574731