Molecule SMILES: CC1CCC(C=C1)=NO
Rotational constants A, B, C (GHz): 3.85784, 0.98938, 0.83524
Dipole moment mu (Debye): 1.216
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1403.6421
Zero-point vibrational energy (Hartree): 0.171742
Internal energy at 0 K (Hartree): -403.139037
Internal energy at 298.15 K (Hartree): -403.130321
Enthalpy at 298.15 K (Hartree): -403.129377
Free energy at 298.15 K (Hartree): -403.172252
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1920.2967667101
Atomization energy at 298.15 K (kcal/mol): -1932.6028457091
Atomization enthalpy at 298.15 K (kcal/mol): -1943.864749732
Atomization free energy at 298.15 K (kcal/mol): -1784.8909921631