Molecule SMILES: CCn1cc(nc1N)O
Rotational constants A, B, C (GHz): 2.84494, 1.23829, 0.92036
Dipole moment mu (Debye): 3.1986
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.1771
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1272.7372
Zero-point vibrational energy (Hartree): 0.148741
Internal energy at 0 K (Hartree): -435.309623
Internal energy at 298.15 K (Hartree): -435.300472
Enthalpy at 298.15 K (Hartree): -435.299528
Free energy at 298.15 K (Hartree): -435.343631
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -1730.132674296
Atomization energy at 298.15 K (kcal/mol): -1740.387426374
Atomization enthalpy at 298.15 K (kcal/mol): -1750.463338387
Atomization free energy at 298.15 K (kcal/mol): -1607.97926232