Molecule SMILES: c1cnnc(n1)O
Rotational constants A, B, C (GHz): 6.14313, 2.97908, 2.00619
Dipole moment mu (Debye): 3.6923
Isotropic polarizability alpha (Bohr^3): 50.41
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 573.8035
Zero-point vibrational energy (Hartree): 0.069134
Internal energy at 0 K (Hartree): -355.510313
Internal energy at 298.15 K (Hartree): -355.5053
Enthalpy at 298.15 K (Hartree): -355.504356
Free energy at 298.15 K (Hartree): -355.539069
Heat capacity at 298.15 K (cal/mol K): 18.507
Atomization energy at 0 K (kcal/mol): -1037.282417144
Atomization energy at 298.15 K (kcal/mol): -1043.024124494
Atomization enthalpy at 298.15 K (kcal/mol): -1048.357323485
Atomization free energy at 298.15 K (kcal/mol): -970.200450026