Molecule SMILES: c1cnc(nc1CO)N
Rotational constants A, B, C (GHz): 3.79478, 1.14595, 0.88537
Dipole moment mu (Debye): 1.892
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1248.8531
Zero-point vibrational energy (Hartree): 0.126194
Internal energy at 0 K (Hartree): -434.129794
Internal energy at 298.15 K (Hartree): -434.12149
Enthalpy at 298.15 K (Hartree): -434.120546
Free energy at 298.15 K (Hartree): -434.163052
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1617.630978249
Atomization energy at 298.15 K (kcal/mol): -1626.640124962
Atomization enthalpy at 298.15 K (kcal/mol): -1635.530044965
Atomization free energy at 298.15 K (kcal/mol): -1508.377896295