Molecule SMILES: C1CC1NC(=N)C=O
Rotational constants A, B, C (GHz): 6.36661, 1.03598, 0.94021
Dipole moment mu (Debye): 3.5951
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1205.8496
Zero-point vibrational energy (Hartree): 0.129942
Internal energy at 0 K (Hartree): -379.912923
Internal energy at 298.15 K (Hartree): -379.90471
Enthalpy at 298.15 K (Hartree): -379.903766
Free energy at 298.15 K (Hartree): -379.946211
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1533.994696202
Atomization energy at 298.15 K (kcal/mol): -1543.060946234
Atomization enthalpy at 298.15 K (kcal/mol): -1551.951493746
Atomization free energy at 298.15 K (kcal/mol): -1427.510183956