Molecule SMILES: OC1CN2CC=CC12
Rotational constants A, B, C (GHz): 3.78348, 2.03706, 1.62494
Dipole moment mu (Debye): 1.7917
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 822.1344
Zero-point vibrational energy (Hartree): 0.144275
Internal energy at 0 K (Hartree): -363.838558
Internal energy at 298.15 K (Hartree): -363.831899
Enthalpy at 298.15 K (Hartree): -363.830955
Free energy at 298.15 K (Hartree): -363.869353
Heat capacity at 298.15 K (cal/mol K): 26.374
Atomization energy at 0 K (kcal/mol): -1635.934160761
Atomization energy at 298.15 K (kcal/mol): -1646.864740032
Atomization enthalpy at 298.15 K (kcal/mol): -1656.348283549
Atomization free energy at 298.15 K (kcal/mol): -1521.507894611