Molecule SMILES: CNc1cc(oc1O)N
Rotational constants A, B, C (GHz): 2.52479, 1.3021, 0.88029
Dipole moment mu (Debye): 1.0378
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.1602
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1290.5867
Zero-point vibrational energy (Hartree): 0.135755
Internal energy at 0 K (Hartree): -455.150727
Internal energy at 298.15 K (Hartree): -455.141344
Enthalpy at 298.15 K (Hartree): -455.1404
Free energy at 298.15 K (Hartree): -455.185026
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -1642.6949427271
Atomization energy at 298.15 K (kcal/mol): -1651.915559973
Atomization enthalpy at 298.15 K (kcal/mol): -1661.398475981
Atomization free energy at 298.15 K (kcal/mol): -1527.461700003