Molecule SMILES: OCCNC1COC1=O
Rotational constants A, B, C (GHz): 3.69117, 0.83257, 0.7126
Dipole moment mu (Debye): 4.1398
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1540.7172
Zero-point vibrational energy (Hartree): 0.147452
Internal energy at 0 K (Hartree): -476.221259
Internal energy at 298.15 K (Hartree): -476.212022
Enthalpy at 298.15 K (Hartree): -476.211077
Free energy at 298.15 K (Hartree): -476.256506
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1698.882726096
Atomization energy at 298.15 K (kcal/mol): -1709.0835124001
Atomization enthalpy at 298.15 K (kcal/mol): -1719.158796904
Atomization free energy at 298.15 K (kcal/mol): -1577.610964265