Molecule SMILES: CC1NC1(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.04393, 1.50881, 1.02222
Dipole moment mu (Debye): 1.587
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1212.9898
Zero-point vibrational energy (Hartree): 0.159566
Internal energy at 0 K (Hartree): -456.35774
Internal energy at 298.15 K (Hartree): -456.348179
Enthalpy at 298.15 K (Hartree): -456.347234
Free energy at 298.15 K (Hartree): -456.392176
Heat capacity at 298.15 K (cal/mol K): 35.561
Atomization energy at 0 K (kcal/mol): -1772.25484343
Atomization energy at 298.15 K (kcal/mol): -1783.140869562
Atomization enthalpy at 298.15 K (kcal/mol): -1793.809150071
Atomization free energy at 298.15 K (kcal/mol): -1643.736607667