Molecule SMILES: COC1CC1NC(N)=O
Rotational constants A, B, C (GHz): 3.626, 0.84177, 0.72755
Dipole moment mu (Debye): 3.8934
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1567.0705
Zero-point vibrational energy (Hartree): 0.158385
Internal energy at 0 K (Hartree): -456.352449
Internal energy at 298.15 K (Hartree): -456.342575
Enthalpy at 298.15 K (Hartree): -456.341631
Free energy at 298.15 K (Hartree): -456.388213
Heat capacity at 298.15 K (cal/mol K): 35.611
Atomization energy at 0 K (kcal/mol): -1768.934693311
Atomization energy at 298.15 K (kcal/mol): -1779.6243091261
Atomization enthalpy at 298.15 K (kcal/mol): -1790.2932171441
Atomization free energy at 298.15 K (kcal/mol): -1641.2497895