Molecule SMILES: Cc1c(noc(=O)n1)N
Rotational constants A, B, C (GHz): 3.07378, 1.48759, 1.01004
Dipole moment mu (Debye): 7.1083
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1095.3108
Zero-point vibrational energy (Hartree): 0.10025
Internal energy at 0 K (Hartree): -470.011873
Internal energy at 298.15 K (Hartree): -470.003835
Enthalpy at 298.15 K (Hartree): -470.002891
Free energy at 298.15 K (Hartree): -470.044821
Heat capacity at 298.15 K (cal/mol K): 29.688
Atomization energy at 0 K (kcal/mol): -1407.301256611
Atomization energy at 298.15 K (kcal/mol): -1414.699587721
Atomization enthalpy at 298.15 K (kcal/mol): -1422.403515714
Atomization free energy at 298.15 K (kcal/mol): -1310.968584967