Molecule SMILES: OCCCCC1CC1O
Rotational constants A, B, C (GHz): 4.95691, 0.49772, 0.47644
Dipole moment mu (Debye): 2.3868
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 2303.1986
Zero-point vibrational energy (Hartree): 0.203965
Internal energy at 0 K (Hartree): -425.403001
Internal energy at 298.15 K (Hartree): -425.392107
Enthalpy at 298.15 K (Hartree): -425.391162
Free energy at 298.15 K (Hartree): -425.44031
Heat capacity at 298.15 K (cal/mol K): 38.912
Atomization energy at 0 K (kcal/mol): -2097.5222510531
Atomization energy at 298.15 K (kcal/mol): -2111.127273682
Atomization enthalpy at 298.15 K (kcal/mol): -2124.167538211
Atomization free energy at 298.15 K (kcal/mol): -1944.681138941