Molecule SMILES: Cc1c[nH]c(nc1=O)C
Rotational constants A, B, C (GHz): 3.21585, 1.36717, 0.97082
Dipole moment mu (Debye): 7.1059
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1198.0566
Zero-point vibrational energy (Hartree): 0.136487
Internal energy at 0 K (Hartree): -418.086031
Internal energy at 298.15 K (Hartree): -418.077322
Enthalpy at 298.15 K (Hartree): -418.076378
Free energy at 298.15 K (Hartree): -418.119687
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1738.773473226
Atomization energy at 298.15 K (kcal/mol): -1748.417659047
Atomization enthalpy at 298.15 K (kcal/mol): -1757.900575055
Atomization free energy at 298.15 K (kcal/mol): -1623.392765887