Molecule SMILES: Cc1c(=O)[nH]c(cn1)N
Rotational constants A, B, C (GHz): 3.18427, 1.39513, 0.97717
Dipole moment mu (Debye): 4.9928
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1160.7734
Zero-point vibrational energy (Hartree): 0.125594
Internal energy at 0 K (Hartree): -434.137436
Internal energy at 298.15 K (Hartree): -434.129136
Enthalpy at 298.15 K (Hartree): -434.128192
Free energy at 298.15 K (Hartree): -434.170133
Heat capacity at 298.15 K (cal/mol K): 31.359
Atomization energy at 0 K (kcal/mol): -1622.426402027
Atomization energy at 298.15 K (kcal/mol): -1631.438058776
Atomization enthalpy at 298.15 K (kcal/mol): -1640.327978779
Atomization free energy at 298.15 K (kcal/mol): -1512.8212875241