Molecule SMILES: Cc1c(nn[nH]1)NC=O
Rotational constants A, B, C (GHz): 3.10459, 1.37681, 0.97676
Dipole moment mu (Debye): 1.7565
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1133.5117
Zero-point vibrational energy (Hartree): 0.114223
Internal energy at 0 K (Hartree): -450.157941
Internal energy at 298.15 K (Hartree): -450.149779
Enthalpy at 298.15 K (Hartree): -450.148835
Free energy at 298.15 K (Hartree): -450.191806
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1486.689302728
Atomization energy at 298.15 K (kcal/mol): -1494.8983754661
Atomization enthalpy at 298.15 K (kcal/mol): -1503.195299464
Atomization free energy at 298.15 K (kcal/mol): -1384.194492704