Molecule SMILES: C1C2C1C1CCCC2O1
Rotational constants A, B, C (GHz): 2.41417, 1.85898, 1.77562
Dipole moment mu (Debye): 1.3412
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 945.0633
Zero-point vibrational energy (Hartree): 0.187178
Internal energy at 0 K (Hartree): -387.084727
Internal energy at 298.15 K (Hartree): -387.077795
Enthalpy at 298.15 K (Hartree): -387.076851
Free energy at 298.15 K (Hartree): -387.115701
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -2034.8209242641
Atomization energy at 298.15 K (kcal/mol): -2049.1356595721
Atomization enthalpy at 298.15 K (kcal/mol): -2060.9905596
Atomization free energy at 298.15 K (kcal/mol): -1891.6315280811