Molecule SMILES: CC1(C(=NO)C=CN1)C
Rotational constants A, B, C (GHz): 2.37535, 1.4826, 1.13787
Dipole moment mu (Debye): 2.2689
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1144.2194
Zero-point vibrational energy (Hartree): 0.158471
Internal energy at 0 K (Hartree): -419.188708
Internal energy at 298.15 K (Hartree): -419.179552
Enthalpy at 298.15 K (Hartree): -419.178607
Free energy at 298.15 K (Hartree): -419.221939
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -1802.8615949051
Atomization energy at 298.15 K (kcal/mol): -1814.0023896911
Atomization enthalpy at 298.15 K (kcal/mol): -1824.6706702
Atomization free energy at 298.15 K (kcal/mol): -1673.8432344691