Molecule SMILES: CNc1cnoc1C=O
Rotational constants A, B, C (GHz): 2.74131, 1.28996, 0.8841
Dipole moment mu (Debye): 6.7064
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1244.4509
Zero-point vibrational energy (Hartree): 0.112106
Internal energy at 0 K (Hartree): -453.934258
Internal energy at 298.15 K (Hartree): -453.925786
Enthalpy at 298.15 K (Hartree): -453.924842
Free energy at 298.15 K (Hartree): -453.967883
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1507.20131692
Atomization energy at 298.15 K (kcal/mol): -1515.216489377
Atomization enthalpy at 298.15 K (kcal/mol): -1523.513413375
Atomization free energy at 298.15 K (kcal/mol): -1404.916094902