Molecule SMILES: C1CN1c2c(nno2)O
Rotational constants A, B, C (GHz): 3.08693, 1.50907, 1.05842
Dipole moment mu (Debye): 3.8597
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1060.8057
Zero-point vibrational energy (Hartree): 0.100433
Internal energy at 0 K (Hartree): -469.940018
Internal energy at 298.15 K (Hartree): -469.932292
Enthalpy at 298.15 K (Hartree): -469.931348
Free energy at 298.15 K (Hartree): -469.973024
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1362.211597416
Atomization energy at 298.15 K (kcal/mol): -1369.805711334
Atomization enthalpy at 298.15 K (kcal/mol): -1377.5096393271
Atomization free energy at 298.15 K (kcal/mol): -1265.9153212941