Molecule SMILES: C1OC2COCC12
Rotational constants A, B, C (GHz): 5.148, 2.80754, 2.13062
Dipole moment mu (Debye): 1.5944
Isotropic polarizability alpha (Bohr^3): 55.73
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 628.3861
Zero-point vibrational energy (Hartree): 0.127483
Internal energy at 0 K (Hartree): -345.630685
Internal energy at 298.15 K (Hartree): -345.624966
Enthalpy at 298.15 K (Hartree): -345.624022
Free energy at 298.15 K (Hartree): -345.660445
Heat capacity at 298.15 K (cal/mol K): 21.364
Atomization energy at 0 K (kcal/mol): -1421.6109718471
Atomization energy at 298.15 K (kcal/mol): -1431.353676581
Atomization enthalpy at 298.15 K (kcal/mol): -1439.651855597
Atomization free energy at 298.15 K (kcal/mol): -1322.39991642