Molecule SMILES: C1CNc2c1noc2N
Rotational constants A, B, C (GHz): 3.25097, 1.55231, 1.076
Dipole moment mu (Debye): 3.2504
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1070.5136
Zero-point vibrational energy (Hartree): 0.127558
Internal energy at 0 K (Hartree): -434.049215
Internal energy at 298.15 K (Hartree): -434.041861
Enthalpy at 298.15 K (Hartree): -434.040916
Free energy at 298.15 K (Hartree): -434.080863
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1567.066930538
Atomization energy at 298.15 K (kcal/mol): -1576.672210801
Atomization enthalpy at 298.15 K (kcal/mol): -1585.561503295
Atomization free energy at 298.15 K (kcal/mol): -1456.803559094