Molecule SMILES: Cc1c([nH]ncc1=O)C
Rotational constants A, B, C (GHz): 2.2663, 1.84541, 1.03015
Dipole moment mu (Debye): 5.646
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1122.2269
Zero-point vibrational energy (Hartree): 0.136382
Internal energy at 0 K (Hartree): -418.051895
Internal energy at 298.15 K (Hartree): -418.043057
Enthalpy at 298.15 K (Hartree): -418.042113
Free energy at 298.15 K (Hartree): -418.086982
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1717.3528260021
Atomization energy at 298.15 K (kcal/mol): -1726.916063162
Atomization enthalpy at 298.15 K (kcal/mol): -1736.39897917
Atomization free energy at 298.15 K (kcal/mol): -1602.870084042