Molecule SMILES: C1CC1CN(C=N)C=O
Rotational constants A, B, C (GHz): 2.68645, 1.08178, 0.86939
Dipole moment mu (Debye): 3.8153
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1370.5591
Zero-point vibrational energy (Hartree): 0.159473
Internal energy at 0 K (Hartree): -419.219257
Internal energy at 298.15 K (Hartree): -419.209998
Enthalpy at 298.15 K (Hartree): -419.209054
Free energy at 298.15 K (Hartree): -419.254267
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1822.031367346
Atomization energy at 298.15 K (kcal/mol): -1833.107528705
Atomization enthalpy at 298.15 K (kcal/mol): -1843.776436723
Atomization free energy at 298.15 K (kcal/mol): -1694.129345421