Molecule SMILES: Cc1c(c(=O)nn[nH]1)N
Rotational constants A, B, C (GHz): 2.3986, 1.87775, 1.06113
Dipole moment mu (Debye): 7.5358
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1060.5704
Zero-point vibrational energy (Hartree): 0.113469
Internal energy at 0 K (Hartree): -450.131188
Internal energy at 298.15 K (Hartree): -450.12298
Enthalpy at 298.15 K (Hartree): -450.122036
Free energy at 298.15 K (Hartree): -450.164066
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1469.9015544511
Atomization energy at 298.15 K (kcal/mol): -1478.081761775
Atomization enthalpy at 298.15 K (kcal/mol): -1486.378685773
Atomization free energy at 298.15 K (kcal/mol): -1366.787393044