Molecule SMILES: CC1CC=CCC1=NO
Rotational constants A, B, C (GHz): 2.19273, 1.53979, 0.96426
Dipole moment mu (Debye): 0.482
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1240.8626
Zero-point vibrational energy (Hartree): 0.171137
Internal energy at 0 K (Hartree): -403.132994
Internal energy at 298.15 K (Hartree): -403.124149
Enthalpy at 298.15 K (Hartree): -403.123205
Free energy at 298.15 K (Hartree): -403.166406
Heat capacity at 298.15 K (cal/mol K): 34.114
Atomization energy at 0 K (kcal/mol): -1916.5047298231
Atomization energy at 298.15 K (kcal/mol): -1928.7298601611
Atomization enthalpy at 298.15 K (kcal/mol): -1939.991764184
Atomization free energy at 298.15 K (kcal/mol): -1781.2225745491