Molecule SMILES: C1CC(=O)OCCOC1
Rotational constants A, B, C (GHz): 2.18191, 1.72015, 1.18813
Dipole moment mu (Debye): 4.8378
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1087.5107
Zero-point vibrational energy (Hartree): 0.161035
Internal energy at 0 K (Hartree): -460.190267
Internal energy at 298.15 K (Hartree): -460.182271
Enthalpy at 298.15 K (Hartree): -460.181326
Free energy at 298.15 K (Hartree): -460.222879
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1828.0391385121
Atomization energy at 298.15 K (kcal/mol): -1839.907843738
Atomization enthalpy at 298.15 K (kcal/mol): -1850.576124247
Atomization free energy at 298.15 K (kcal/mol): -1698.736516499