Molecule SMILES: OCC12OC1C1CC21O
Rotational constants A, B, C (GHz): 2.50446, 1.73222, 1.23086
Dipole moment mu (Debye): 2.1615
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1019.765
Zero-point vibrational energy (Hartree): 0.13434
Internal energy at 0 K (Hartree): -458.868952
Internal energy at 298.15 K (Hartree): -458.860874
Enthalpy at 298.15 K (Hartree): -458.85993
Free energy at 298.15 K (Hartree): -458.90123
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1626.7537040911
Atomization energy at 298.15 K (kcal/mol): -1636.7938480911
Atomization enthalpy at 298.15 K (kcal/mol): -1646.276764099
Atomization free energy at 298.15 K (kcal/mol): -1510.612455844