Molecule SMILES: Cc1[nH]c(=O)nc(n1)N
Rotational constants A, B, C (GHz): 2.02503, 1.93823, 0.99649
Dipole moment mu (Debye): 5.0916
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1124.4589
Zero-point vibrational energy (Hartree): 0.114236
Internal energy at 0 K (Hartree): -450.229141
Internal energy at 298.15 K (Hartree): -450.220645
Enthalpy at 298.15 K (Hartree): -450.219701
Free energy at 298.15 K (Hartree): -450.262811
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1531.367943528
Atomization energy at 298.15 K (kcal/mol): -1539.36742826
Atomization enthalpy at 298.15 K (kcal/mol): -1547.664352258
Atomization free energy at 298.15 K (kcal/mol): -1428.750769249