Molecule SMILES: C1CC12CN(C=N2)C=O
Rotational constants A, B, C (GHz): 5.23399, 1.00166, 0.90626
Dipole moment mu (Debye): 3.6069
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1270.907
Zero-point vibrational energy (Hartree): 0.137064
Internal energy at 0 K (Hartree): -418.032014
Internal energy at 298.15 K (Hartree): -418.024111
Enthalpy at 298.15 K (Hartree): -418.023166
Free energy at 298.15 K (Hartree): -418.065055
Heat capacity at 298.15 K (cal/mol K): 29.384
Atomization energy at 0 K (kcal/mol): -1704.877319573
Atomization energy at 298.15 K (kcal/mol): -1715.0272776481
Atomization enthalpy at 298.15 K (kcal/mol): -1724.509566147
Atomization free energy at 298.15 K (kcal/mol): -1589.110694199