Molecule SMILES: Cn1c(noc1=O)N
Rotational constants A, B, C (GHz): 3.49594, 2.22333, 1.37401
Dipole moment mu (Debye): 6.224
Isotropic polarizability alpha (Bohr^3): 55.78
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 828.4924
Zero-point vibrational energy (Hartree): 0.096372
Internal energy at 0 K (Hartree): -431.942991
Internal energy at 298.15 K (Hartree): -431.935641
Enthalpy at 298.15 K (Hartree): -431.934697
Free energy at 298.15 K (Hartree): -431.974593
Heat capacity at 298.15 K (cal/mol K): 26.273
Atomization energy at 0 K (kcal/mol): -1267.925232621
Atomization energy at 298.15 K (kcal/mol): -1274.86610967
Atomization enthalpy at 298.15 K (kcal/mol): -1281.977669167
Atomization free energy at 298.15 K (kcal/mol): -1179.875052268