Molecule SMILES: C(C=O)c1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.22165, 1.25689, 0.91351
Dipole moment mu (Debye): 5.3479
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1192.69
Zero-point vibrational energy (Hartree): 0.113359
Internal energy at 0 K (Hartree): -450.133439
Internal energy at 298.15 K (Hartree): -450.125172
Enthalpy at 298.15 K (Hartree): -450.124228
Free energy at 298.15 K (Hartree): -450.16709
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1471.3140772101
Atomization energy at 298.15 K (kcal/mol): -1479.4572615031
Atomization enthalpy at 298.15 K (kcal/mol): -1487.754185501
Atomization free energy at 298.15 K (kcal/mol): -1368.68498026