Molecule SMILES: C1CN1c2[nH]c(=O)[nH]n2
Rotational constants A, B, C (GHz): 5.32437, 1.05379, 0.92424
Dipole moment mu (Debye): 3.7823
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1210.6325
Zero-point vibrational energy (Hartree): 0.11472
Internal energy at 0 K (Hartree): -450.137841
Internal energy at 298.15 K (Hartree): -450.130122
Enthalpy at 298.15 K (Hartree): -450.129178
Free energy at 298.15 K (Hartree): -450.170648
Heat capacity at 298.15 K (cal/mol K): 28.415
Atomization energy at 0 K (kcal/mol): -1474.076371828
Atomization energy at 298.15 K (kcal/mol): -1482.563431053
Atomization enthalpy at 298.15 K (kcal/mol): -1490.860355051
Atomization free energy at 298.15 K (kcal/mol): -1370.917657282