Molecule SMILES: O=CC12OC3C1COC23
Rotational constants A, B, C (GHz): 3.27641, 1.50508, 1.30497
Dipole moment mu (Debye): 3.8357
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 967.6859
Zero-point vibrational energy (Hartree): 0.112051
Internal energy at 0 K (Hartree): -457.692111
Internal energy at 298.15 K (Hartree): -457.685194
Enthalpy at 298.15 K (Hartree): -457.68425
Free energy at 298.15 K (Hartree): -457.72374
Heat capacity at 298.15 K (cal/mol K): 26.43
Atomization energy at 0 K (kcal/mol): -1516.1270049361
Atomization energy at 298.15 K (kcal/mol): -1525.118581397
Atomization enthalpy at 298.15 K (kcal/mol): -1533.415505395
Atomization free energy at 298.15 K (kcal/mol): -1412.9494651201