Molecule SMILES: Cn1c(c([nH]c1=O)N)O
Rotational constants A, B, C (GHz): 2.479, 1.62492, 0.99307
Dipole moment mu (Debye): 4.2635
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.1738
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1132.8127
Zero-point vibrational energy (Hartree): 0.124645
Internal energy at 0 K (Hartree): -471.252126
Internal energy at 298.15 K (Hartree): -471.24276
Enthalpy at 298.15 K (Hartree): -471.241816
Free energy at 298.15 K (Hartree): -471.286275
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1557.719556474
Atomization energy at 298.15 K (kcal/mol): -1566.06166112
Atomization enthalpy at 298.15 K (kcal/mol): -1574.951581123
Atomization free energy at 298.15 K (kcal/mol): -1448.769561367