Molecule SMILES: Cn1c(c(cn1)C=O)N
Rotational constants A, B, C (GHz): 3.43239, 1.23651, 0.91536
Dipole moment mu (Debye): 6.0818
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1215.4737
Zero-point vibrational energy (Hartree): 0.124958
Internal energy at 0 K (Hartree): -434.101382
Internal energy at 298.15 K (Hartree): -434.092597
Enthalpy at 298.15 K (Hartree): -434.091653
Free energy at 298.15 K (Hartree): -434.135071
Heat capacity at 298.15 K (cal/mol K): 31.249
Atomization energy at 0 K (kcal/mol): -1599.802192541
Atomization energy at 298.15 K (kcal/mol): -1608.509507425
Atomization enthalpy at 298.15 K (kcal/mol): -1617.399427428
Atomization free energy at 298.15 K (kcal/mol): -1490.819566966