Molecule SMILES: OCC1CCCO1
Rotational constants A, B, C (GHz): 5.60694, 1.88302, 1.55582
Dipole moment mu (Debye): 2.7781
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 811.1367
Zero-point vibrational energy (Hartree): 0.150016
Internal energy at 0 K (Hartree): -346.859078
Internal energy at 298.15 K (Hartree): -346.852049
Enthalpy at 298.15 K (Hartree): -346.851105
Free energy at 298.15 K (Hartree): -346.890737
Heat capacity at 298.15 K (cal/mol K): 25.722
Atomization energy at 0 K (kcal/mol): -1564.5870149701
Atomization energy at 298.15 K (kcal/mol): -1575.2847884021
Atomization enthalpy at 298.15 K (kcal/mol): -1584.768959428
Atomization free energy at 298.15 K (kcal/mol): -1453.196637362