Molecule SMILES: OC1C(O)C2OCCC12
Rotational constants A, B, C (GHz): 2.32199, 1.81215, 1.45878
Dipole moment mu (Debye): 1.6976
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 979.3126
Zero-point vibrational energy (Hartree): 0.160798
Internal energy at 0 K (Hartree): -460.146737
Internal energy at 298.15 K (Hartree): -460.138738
Enthalpy at 298.15 K (Hartree): -460.137793
Free energy at 298.15 K (Hartree): -460.179452
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1800.723671742
Atomization energy at 298.15 K (kcal/mol): -1812.590494441
Atomization enthalpy at 298.15 K (kcal/mol): -1823.25877495
Atomization free energy at 298.15 K (kcal/mol): -1671.485683156