Molecule SMILES: CC1=CCC(=NO)C1
Rotational constants A, B, C (GHz): 5.92596, 1.21611, 1.02811
Dipole moment mu (Debye): 0.916
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1125.6263
Zero-point vibrational energy (Hartree): 0.141322
Internal energy at 0 K (Hartree): -363.846953
Internal energy at 298.15 K (Hartree): -363.83893
Enthalpy at 298.15 K (Hartree): -363.837986
Free energy at 298.15 K (Hartree): -363.879332
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1641.2020988161
Atomization energy at 298.15 K (kcal/mol): -1651.2767558111
Atomization enthalpy at 298.15 K (kcal/mol): -1660.760299328
Atomization free energy at 298.15 K (kcal/mol): -1527.7698069221