Molecule SMILES: CNc1c(n[nH]n1)CO
Rotational constants A, B, C (GHz): 1.99067, 1.69673, 0.96052
Dipole moment mu (Debye): 1.1335
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1200.5566
Zero-point vibrational energy (Hartree): 0.137883
Internal energy at 0 K (Hartree): -451.320251
Internal energy at 298.15 K (Hartree): -451.311327
Enthalpy at 298.15 K (Hartree): -451.310383
Free energy at 298.15 K (Hartree): -451.354133
Heat capacity at 298.15 K (cal/mol K): 32.029
Atomization energy at 0 K (kcal/mol): -1588.197668604
Atomization energy at 298.15 K (kcal/mol): -1597.705684972
Atomization enthalpy at 298.15 K (kcal/mol): -1607.18860098
Atomization free energy at 298.15 K (kcal/mol): -1472.342564461