Molecule SMILES: Cn1c(cc(n1)O)N
Rotational constants A, B, C (GHz): 3.95041, 1.76166, 1.23112
Dipole moment mu (Debye): 2.9791
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 936.8626
Zero-point vibrational energy (Hartree): 0.12022
Internal energy at 0 K (Hartree): -396.000048
Internal energy at 298.15 K (Hartree): -395.992147
Enthalpy at 298.15 K (Hartree): -395.991203
Free energy at 298.15 K (Hartree): -396.032083
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1440.062246483
Atomization energy at 298.15 K (kcal/mol): -1448.43509907
Atomization enthalpy at 298.15 K (kcal/mol): -1456.732650577
Atomization free energy at 298.15 K (kcal/mol): -1339.168839427