Molecule SMILES: COC1C(O)CNC1=O
Rotational constants A, B, C (GHz): 2.04761, 1.75634, 1.06535
Dipole moment mu (Debye): 1.3338
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1132.267
Zero-point vibrational energy (Hartree): 0.148236
Internal energy at 0 K (Hartree): -476.249825
Internal energy at 298.15 K (Hartree): -476.240931
Enthalpy at 298.15 K (Hartree): -476.239987
Free energy at 298.15 K (Hartree): -476.283601
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1716.8081481901
Atomization energy at 298.15 K (kcal/mol): -1727.224170081
Atomization enthalpy at 298.15 K (kcal/mol): -1737.300082094
Atomization free energy at 298.15 K (kcal/mol): -1594.61332062