Molecule SMILES: Cn1c(c(nn1)N)O
Rotational constants A, B, C (GHz): 3.58834, 2.0667, 1.33168
Dipole moment mu (Debye): 3.0552
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 872.4911
Zero-point vibrational energy (Hartree): 0.108264
Internal energy at 0 K (Hartree): -412.032309
Internal energy at 298.15 K (Hartree): -412.024472
Enthalpy at 298.15 K (Hartree): -412.023527
Free energy at 298.15 K (Hartree): -412.064647
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1311.702142988
Atomization energy at 298.15 K (kcal/mol): -1319.225975898
Atomization enthalpy at 298.15 K (kcal/mol): -1326.929903891
Atomization free energy at 298.15 K (kcal/mol): -1217.376245126