Molecule SMILES: OCCCC12CCC1O2
Rotational constants A, B, C (GHz): 4.92211, 0.68069, 0.65787
Dipole moment mu (Debye): 2.7365
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1753.3446
Zero-point vibrational energy (Hartree): 0.18122
Internal energy at 0 K (Hartree): -424.186376
Internal energy at 298.15 K (Hartree): -424.176817
Enthalpy at 298.15 K (Hartree): -424.175873
Free energy at 298.15 K (Hartree): -424.221761
Heat capacity at 298.15 K (cal/mol K): 34.872
Atomization energy at 0 K (kcal/mol): -1961.9307338421
Atomization energy at 298.15 K (kcal/mol): -1974.5963754981
Atomization enthalpy at 298.15 K (kcal/mol): -1986.451275526
Atomization free energy at 298.15 K (kcal/mol): -1821.2532561861