Molecule SMILES: CC(=NCC=O)OC
Rotational constants A, B, C (GHz): 3.98624, 1.01036, 0.82998
Dipole moment mu (Debye): 3.015
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1336.8461
Zero-point vibrational energy (Hartree): 0.138228
Internal energy at 0 K (Hartree): -401.011238
Internal energy at 298.15 K (Hartree): -401.0015
Enthalpy at 298.15 K (Hartree): -401.000556
Free energy at 298.15 K (Hartree): -401.048226
Heat capacity at 298.15 K (cal/mol K): 32.068
Atomization energy at 0 K (kcal/mol): -1607.616562118
Atomization energy at 298.15 K (kcal/mol): -1616.614413669
Atomization enthalpy at 298.15 K (kcal/mol): -1626.097957186
Atomization free energy at 298.15 K (kcal/mol): -1496.8204355331