Molecule SMILES: CNc1c(non1)CO
Rotational constants A, B, C (GHz): 1.97347, 1.70922, 0.95855
Dipole moment mu (Debye): 3.7276
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1187.7014
Zero-point vibrational energy (Hartree): 0.124442
Internal energy at 0 K (Hartree): -471.156269
Internal energy at 298.15 K (Hartree): -471.147582
Enthalpy at 298.15 K (Hartree): -471.146637
Free energy at 298.15 K (Hartree): -471.189994
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1497.568426261
Atomization energy at 298.15 K (kcal/mol): -1506.336609518
Atomization enthalpy at 298.15 K (kcal/mol): -1515.225902012
Atomization free energy at 298.15 K (kcal/mol): -1388.352367338