Molecule SMILES: Cc1c(noc1N)C
Rotational constants A, B, C (GHz): 3.27894, 1.99885, 1.2628
Dipole moment mu (Debye): 3.7212
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 945.7465
Zero-point vibrational energy (Hartree): 0.12985
Internal energy at 0 K (Hartree): -379.934944
Internal energy at 298.15 K (Hartree): -379.926458
Enthalpy at 298.15 K (Hartree): -379.925514
Free energy at 298.15 K (Hartree): -379.968076
Heat capacity at 298.15 K (cal/mol K): 30.261
Atomization energy at 0 K (kcal/mol): -1547.813071891
Atomization energy at 298.15 K (kcal/mol): -1556.708011966
Atomization enthalpy at 298.15 K (kcal/mol): -1565.598559478
Atomization free energy at 298.15 K (kcal/mol): -1441.230668241