Molecule SMILES: COC1CCCO1
Rotational constants A, B, C (GHz): 5.46075, 2.03151, 1.71257
Dipole moment mu (Debye): 0.6223
Isotropic polarizability alpha (Bohr^3): 60.26
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3471
Electronic spatial extent r2 (Bohr^2): 781.8544
Zero-point vibrational energy (Hartree): 0.149473
Internal energy at 0 K (Hartree): -346.860243
Internal energy at 298.15 K (Hartree): -346.853079
Enthalpy at 298.15 K (Hartree): -346.852134
Free energy at 298.15 K (Hartree): -346.891881
Heat capacity at 298.15 K (cal/mol K): 25.596
Atomization energy at 0 K (kcal/mol): -1565.3180629551
Atomization energy at 298.15 K (kcal/mol): -1575.931122672
Atomization enthalpy at 298.15 K (kcal/mol): -1585.414666189
Atomization free energy at 298.15 K (kcal/mol): -1453.914507658