Molecule SMILES: CC1OC2COCC12O
Rotational constants A, B, C (GHz): 2.07493, 1.76357, 1.54373
Dipole moment mu (Debye): 2.1012
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1003.0288
Zero-point vibrational energy (Hartree): 0.158909
Internal energy at 0 K (Hartree): -460.148361
Internal energy at 298.15 K (Hartree): -460.139993
Enthalpy at 298.15 K (Hartree): -460.139049
Free energy at 298.15 K (Hartree): -460.180961
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -1801.7427463581
Atomization energy at 298.15 K (kcal/mol): -1813.378018236
Atomization enthalpy at 298.15 K (kcal/mol): -1824.046926254
Atomization free energy at 298.15 K (kcal/mol): -1672.4325942371