Molecule SMILES: Cc1c(ncoc1=O)N
Rotational constants A, B, C (GHz): 2.37504, 1.89467, 1.06119
Dipole moment mu (Debye): 4.5953
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1057.8213
Zero-point vibrational energy (Hartree): 0.113231
Internal energy at 0 K (Hartree): -454.02504
Internal energy at 298.15 K (Hartree): -454.016812
Enthalpy at 298.15 K (Hartree): -454.015868
Free energy at 298.15 K (Hartree): -454.057763
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1564.167838958
Atomization energy at 298.15 K (kcal/mol): -1572.336123611
Atomization enthalpy at 298.15 K (kcal/mol): -1580.633047609
Atomization free energy at 298.15 K (kcal/mol): -1461.316603822