Molecule SMILES: c1cnc(c(n1)CO)N
Rotational constants A, B, C (GHz): 2.99407, 1.48303, 1.04029
Dipole moment mu (Debye): 1.3012
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1103.2035
Zero-point vibrational energy (Hartree): 0.127164
Internal energy at 0 K (Hartree): -434.119812
Internal energy at 298.15 K (Hartree): -434.112103
Enthalpy at 298.15 K (Hartree): -434.111159
Free energy at 298.15 K (Hartree): -434.151949
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1611.367183411
Atomization energy at 298.15 K (kcal/mol): -1620.749697979
Atomization enthalpy at 298.15 K (kcal/mol): -1629.639617982
Atomization free energy at 298.15 K (kcal/mol): -1501.410663868