Molecule SMILES: Cc1c(n[nH]c1O)N
Rotational constants A, B, C (GHz): 3.29339, 2.03364, 1.26995
Dipole moment mu (Debye): 2.4421
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 910.0564
Zero-point vibrational energy (Hartree): 0.119505
Internal energy at 0 K (Hartree): -396.002878
Internal energy at 298.15 K (Hartree): -395.994494
Enthalpy at 298.15 K (Hartree): -395.99355
Free energy at 298.15 K (Hartree): -396.035359
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1441.838096953
Atomization energy at 298.15 K (kcal/mol): -1449.907862693
Atomization enthalpy at 298.15 K (kcal/mol): -1458.2054142001
Atomization free energy at 298.15 K (kcal/mol): -1341.2245589111