Molecule SMILES: CC(O)CNC(N)=O
Rotational constants A, B, C (GHz): 4.79209, 0.96139, 0.82706
Dipole moment mu (Debye): 2.6324
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1363.2141
Zero-point vibrational energy (Hartree): 0.153133
Internal energy at 0 K (Hartree): -418.302005
Internal energy at 298.15 K (Hartree): -418.292538
Enthalpy at 298.15 K (Hartree): -418.291594
Free energy at 298.15 K (Hartree): -418.33681
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1641.1286802631
Atomization energy at 298.15 K (kcal/mol): -1651.184511988
Atomization enthalpy at 298.15 K (kcal/mol): -1661.26105151
Atomization free energy at 298.15 K (kcal/mol): -1521.9691137261