Molecule SMILES: OCC1CC2(O)COC12
Rotational constants A, B, C (GHz): 3.16168, 1.16551, 0.99302
Dipole moment mu (Debye): 1.2923
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1221.89
Zero-point vibrational energy (Hartree): 0.158174
Internal energy at 0 K (Hartree): -460.114573
Internal energy at 298.15 K (Hartree): -460.105666
Enthalpy at 298.15 K (Hartree): -460.104722
Free energy at 298.15 K (Hartree): -460.148465
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1780.5404722661
Atomization energy at 298.15 K (kcal/mol): -1791.8375167931
Atomization enthalpy at 298.15 K (kcal/mol): -1802.506424811
Atomization free energy at 298.15 K (kcal/mol): -1652.0410617731