Molecule SMILES: c1cnc(cc1N)O
Rotational constants A, B, C (GHz): 4.00567, 1.84919, 1.26621
Dipole moment mu (Debye): 2.808
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 895.13
Zero-point vibrational energy (Hartree): 0.1103
Internal energy at 0 K (Hartree): -378.798322
Internal energy at 298.15 K (Hartree): -378.791746
Enthalpy at 298.15 K (Hartree): -378.790802
Free energy at 298.15 K (Hartree): -378.828682
Heat capacity at 298.15 K (cal/mol K): 26.199
Atomization energy at 0 K (kcal/mol): -1462.424157207
Atomization energy at 298.15 K (kcal/mol): -1470.740533984
Atomization enthalpy at 298.15 K (kcal/mol): -1478.445089486
Atomization free energy at 298.15 K (kcal/mol): -1367.473260381