Molecule SMILES: COC(CO)CN1CC1
Rotational constants A, B, C (GHz): 2.40454, 1.01958, 0.81628
Dipole moment mu (Debye): 2.2486
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1489.6365
Zero-point vibrational energy (Hartree): 0.192508
Internal energy at 0 K (Hartree): -441.431288
Internal energy at 298.15 K (Hartree): -441.420894
Enthalpy at 298.15 K (Hartree): -441.41995
Free energy at 298.15 K (Hartree): -441.46761
Heat capacity at 298.15 K (cal/mol K): 37.024
Atomization energy at 0 K (kcal/mol): -1966.6684267921
Atomization energy at 298.15 K (kcal/mol): -1979.698023668
Atomization enthalpy at 298.15 K (kcal/mol): -1992.145919701
Atomization free energy at 298.15 K (kcal/mol): -1819.585337264