Molecule SMILES: OCC1C2COC12CO
Rotational constants A, B, C (GHz): 1.90456, 1.75065, 1.14448
Dipole moment mu (Debye): 3.4947
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1128.7427
Zero-point vibrational energy (Hartree): 0.158548
Internal energy at 0 K (Hartree): -460.102044
Internal energy at 298.15 K (Hartree): -460.093006
Enthalpy at 298.15 K (Hartree): -460.092062
Free energy at 298.15 K (Hartree): -460.13596
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1772.6784120051
Atomization energy at 298.15 K (kcal/mol): -1783.8932528531
Atomization enthalpy at 298.15 K (kcal/mol): -1794.562160871
Atomization free energy at 298.15 K (kcal/mol): -1644.194061728