Molecule SMILES: CNc1c(n(nn1)C)O
Rotational constants A, B, C (GHz): 3.23167, 1.25918, 0.96414
Dipole moment mu (Debye): 3.1757
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1226.6167
Zero-point vibrational energy (Hartree): 0.136492
Internal energy at 0 K (Hartree): -451.312392
Internal energy at 298.15 K (Hartree): -451.303225
Enthalpy at 298.15 K (Hartree): -451.302281
Free energy at 298.15 K (Hartree): -451.346883
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -1583.266075373
Atomization energy at 298.15 K (kcal/mol): -1592.621607054
Atomization enthalpy at 298.15 K (kcal/mol): -1602.104523062
Atomization free energy at 298.15 K (kcal/mol): -1467.793124211