Molecule SMILES: CC1NC2=CC(=O)NC12
Rotational constants A, B, C (GHz): 3.56926, 1.31356, 1.15523
Dipole moment mu (Debye): 4.6337
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1081.3515
Zero-point vibrational energy (Hartree): 0.138154
Internal energy at 0 K (Hartree): -418.018599
Internal energy at 298.15 K (Hartree): -418.011059
Enthalpy at 298.15 K (Hartree): -418.010114
Free energy at 298.15 K (Hartree): -418.050506
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -1696.459286338
Atomization energy at 298.15 K (kcal/mol): -1706.83703018
Atomization enthalpy at 298.15 K (kcal/mol): -1716.319318679
Atomization free energy at 298.15 K (kcal/mol): -1579.981065758