Molecule SMILES: OCC1CCC11CC1O
Rotational constants A, B, C (GHz): 2.44333, 1.15144, 0.98217
Dipole moment mu (Debye): 2.1999
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1306.7427
Zero-point vibrational energy (Hartree): 0.181443
Internal energy at 0 K (Hartree): -424.187015
Internal energy at 298.15 K (Hartree): -424.177454
Enthalpy at 298.15 K (Hartree): -424.17651
Free energy at 298.15 K (Hartree): -424.221692
Heat capacity at 298.15 K (cal/mol K): 35.9
Atomization energy at 0 K (kcal/mol): -1962.331712093
Atomization energy at 298.15 K (kcal/mol): -1974.996098731
Atomization enthalpy at 298.15 K (kcal/mol): -1986.850998759
Atomization free energy at 298.15 K (kcal/mol): -1821.209958065