Molecule SMILES: CCC1OCC11CC1O
Rotational constants A, B, C (GHz): 2.49794, 1.18157, 0.98061
Dipole moment mu (Debye): 2.8781
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1318.1913
Zero-point vibrational energy (Hartree): 0.180873
Internal energy at 0 K (Hartree): -424.188521
Internal energy at 298.15 K (Hartree): -424.178939
Enthalpy at 298.15 K (Hartree): -424.177995
Free energy at 298.15 K (Hartree): -424.223183
Heat capacity at 298.15 K (cal/mol K): 35.537
Atomization energy at 0 K (kcal/mol): -1963.2767406471
Atomization energy at 298.15 K (kcal/mol): -1975.9279495961
Atomization enthalpy at 298.15 K (kcal/mol): -1987.782849624
Atomization free energy at 298.15 K (kcal/mol): -1822.145573984