Molecule SMILES: OCCC1CC1CO
Rotational constants A, B, C (GHz): 4.83283, 0.82662, 0.76208
Dipole moment mu (Debye): 0.9156
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1497.2604
Zero-point vibrational energy (Hartree): 0.175844
Internal energy at 0 K (Hartree): -386.111258
Internal energy at 298.15 K (Hartree): -386.101642
Enthalpy at 298.15 K (Hartree): -386.100698
Free energy at 298.15 K (Hartree): -386.146317
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1818.6415637281
Atomization energy at 298.15 K (kcal/mol): -1830.3822571181
Atomization enthalpy at 298.15 K (kcal/mol): -1841.64478865
Atomization free energy at 298.15 K (kcal/mol): -1686.886636543