Molecule SMILES: C1CC12CCN=COC2
Rotational constants A, B, C (GHz): 2.82086, 1.48543, 1.14244
Dipole moment mu (Debye): 2.2918
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1118.0819
Zero-point vibrational energy (Hartree): 0.172989
Internal energy at 0 K (Hartree): -403.141483
Internal energy at 298.15 K (Hartree): -403.133398
Enthalpy at 298.15 K (Hartree): -403.132454
Free energy at 298.15 K (Hartree): -403.174325
Heat capacity at 298.15 K (cal/mol K): 31.409
Atomization energy at 0 K (kcal/mol): -1921.831653724
Atomization energy at 298.15 K (kcal/mol): -1934.5336909021
Atomization enthalpy at 298.15 K (kcal/mol): -1945.795594925
Atomization free energy at 298.15 K (kcal/mol): -1786.1918183201