Molecule SMILES: CC1CC(C=CN1)=NO
Rotational constants A, B, C (GHz): 2.96347, 1.21634, 1.01811
Dipole moment mu (Debye): 2.816
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1219.0691
Zero-point vibrational energy (Hartree): 0.160554
Internal energy at 0 K (Hartree): -419.19154
Internal energy at 298.15 K (Hartree): -419.18287
Enthalpy at 298.15 K (Hartree): -419.181926
Free energy at 298.15 K (Hartree): -419.224532
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1804.638700393
Atomization energy at 298.15 K (kcal/mol): -1816.084464553
Atomization enthalpy at 298.15 K (kcal/mol): -1826.753372571
Atomization free energy at 298.15 K (kcal/mol): -1675.4703653061