Molecule SMILES: CNc1cnoc1CO
Rotational constants A, B, C (GHz): 1.90824, 1.70458, 0.94156
Dipole moment mu (Debye): 2.9793
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1219.0707
Zero-point vibrational energy (Hartree): 0.136363
Internal energy at 0 K (Hartree): -455.119714
Internal energy at 298.15 K (Hartree): -455.110844
Enthalpy at 298.15 K (Hartree): -455.109899
Free energy at 298.15 K (Hartree): -455.153824
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1623.23400611
Atomization energy at 298.15 K (kcal/mol): -1632.776535473
Atomization enthalpy at 298.15 K (kcal/mol): -1642.258823972
Atomization free energy at 298.15 K (kcal/mol): -1507.882164185