Molecule SMILES: OC12CC(C=C1)N1CC21
Rotational constants A, B, C (GHz): 2.63009, 1.99614, 1.69888
Dipole moment mu (Debye): 2.0893
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 881.8857
Zero-point vibrational energy (Hartree): 0.149786
Internal energy at 0 K (Hartree): -401.906495
Internal energy at 298.15 K (Hartree): -401.899818
Enthalpy at 298.15 K (Hartree): -401.898874
Free energy at 298.15 K (Hartree): -401.936867
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1774.7171887461
Atomization energy at 298.15 K (kcal/mol): -1786.525653108
Atomization enthalpy at 298.15 K (kcal/mol): -1796.601565121
Atomization free energy at 298.15 K (kcal/mol): -1650.8983678841