Molecule SMILES: OCC1CCC1C1CO1
Rotational constants A, B, C (GHz): 2.68504, 1.15612, 0.92756
Dipole moment mu (Debye): 2.7024
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1317.063
Zero-point vibrational energy (Hartree): 0.18234
Internal energy at 0 K (Hartree): -424.182752
Internal energy at 298.15 K (Hartree): -424.173548
Enthalpy at 298.15 K (Hartree): -424.172604
Free energy at 298.15 K (Hartree): -424.217122
Heat capacity at 298.15 K (cal/mol K): 34.165
Atomization energy at 0 K (kcal/mol): -1959.6566412261
Atomization energy at 298.15 K (kcal/mol): -1972.545048577
Atomization enthalpy at 298.15 K (kcal/mol): -1984.399948605
Atomization free energy at 298.15 K (kcal/mol): -1818.3422419351