Molecule SMILES: COCC(CO)C1CN1
Rotational constants A, B, C (GHz): 2.41977, 0.938, 0.72369
Dipole moment mu (Debye): 3.2027
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1611.3991
Zero-point vibrational energy (Hartree): 0.192869
Internal energy at 0 K (Hartree): -441.4339
Internal energy at 298.15 K (Hartree): -441.423288
Enthalpy at 298.15 K (Hartree): -441.422344
Free energy at 298.15 K (Hartree): -441.470565
Heat capacity at 298.15 K (cal/mol K): 37.427
Atomization energy at 0 K (kcal/mol): -1968.3074803001
Atomization energy at 298.15 K (kcal/mol): -1981.200280214
Atomization enthalpy at 298.15 K (kcal/mol): -1993.648176247
Atomization free energy at 298.15 K (kcal/mol): -1821.439626359