Molecule SMILES: CC1(CN1C(N)=O)C=O
Rotational constants A, B, C (GHz): 3.40338, 1.06405, 0.97147
Dipole moment mu (Debye): 4.9325
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1239.3328
Zero-point vibrational energy (Hartree): 0.13377
Internal energy at 0 K (Hartree): -455.169542
Internal energy at 298.15 K (Hartree): -455.160082
Enthalpy at 298.15 K (Hartree): -455.159138
Free energy at 298.15 K (Hartree): -455.204087
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -1654.501524562
Atomization energy at 298.15 K (kcal/mol): -1663.673823615
Atomization enthalpy at 298.15 K (kcal/mol): -1673.156739623
Atomization free energy at 298.15 K (kcal/mol): -1539.422649052