Molecule SMILES: COC12CCOC1C2O
Rotational constants A, B, C (GHz): 2.5602, 1.46013, 1.20781
Dipole moment mu (Debye): 1.4314
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1106.0863
Zero-point vibrational energy (Hartree): 0.158666
Internal energy at 0 K (Hartree): -460.125137
Internal energy at 298.15 K (Hartree): -460.116472
Enthalpy at 298.15 K (Hartree): -460.115527
Free energy at 298.15 K (Hartree): -460.158341
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1787.1694773421
Atomization energy at 298.15 K (kcal/mol): -1798.618379047
Atomization enthalpy at 298.15 K (kcal/mol): -1809.286659556
Atomization free energy at 298.15 K (kcal/mol): -1658.238340657