Molecule SMILES: c1c(cnnc1O)N
Rotational constants A, B, C (GHz): 4.09468, 1.87515, 1.28707
Dipole moment mu (Debye): 4.3668
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 869.8039
Zero-point vibrational energy (Hartree): 0.09775
Internal energy at 0 K (Hartree): -394.813393
Internal energy at 298.15 K (Hartree): -394.806869
Enthalpy at 298.15 K (Hartree): -394.805925
Free energy at 298.15 K (Hartree): -394.843748
Heat capacity at 298.15 K (cal/mol K): 25.544
Atomization energy at 0 K (kcal/mol): -1323.277174002
Atomization energy at 298.15 K (kcal/mol): -1330.737000994
Atomization enthalpy at 298.15 K (kcal/mol): -1337.848560491
Atomization free energy at 298.15 K (kcal/mol): -1234.700513598