Molecule SMILES: CNc1c(onn1)CO
Rotational constants A, B, C (GHz): 1.99835, 1.69031, 0.95387
Dipole moment mu (Debye): 3.5209
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1190.8138
Zero-point vibrational energy (Hartree): 0.123931
Internal energy at 0 K (Hartree): -471.165644
Internal energy at 298.15 K (Hartree): -471.156797
Enthalpy at 298.15 K (Hartree): -471.155852
Free energy at 298.15 K (Hartree): -471.199825
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1503.451323136
Atomization energy at 298.15 K (kcal/mol): -1512.119104953
Atomization enthalpy at 298.15 K (kcal/mol): -1521.008397447
Atomization free energy at 298.15 K (kcal/mol): -1394.521408317