Molecule SMILES: OCC1CCC(CO)C1
Rotational constants A, B, C (GHz): 4.34881, 0.75211, 0.69487
Dipole moment mu (Debye): 2.4715
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1662.9332
Zero-point vibrational energy (Hartree): 0.206171
Internal energy at 0 K (Hartree): -425.43208
Internal energy at 298.15 K (Hartree): -425.42202
Enthalpy at 298.15 K (Hartree): -425.421075
Free energy at 298.15 K (Hartree): -425.468368
Heat capacity at 298.15 K (cal/mol K): 37.007
Atomization energy at 0 K (kcal/mol): -2115.7695852641
Atomization energy at 298.15 K (kcal/mol): -2129.897950399
Atomization enthalpy at 298.15 K (kcal/mol): -2142.938214928
Atomization free energy at 298.15 K (kcal/mol): -1962.287786463