Molecule SMILES: OC1C=CCN2CC12
Rotational constants A, B, C (GHz): 3.33189, 2.1898, 1.53853
Dipole moment mu (Debye): 1.5706
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 839.3725
Zero-point vibrational energy (Hartree): 0.144019
Internal energy at 0 K (Hartree): -363.835756
Internal energy at 298.15 K (Hartree): -363.828829
Enthalpy at 298.15 K (Hartree): -363.827885
Free energy at 298.15 K (Hartree): -363.866614
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1634.1758805431
Atomization energy at 298.15 K (kcal/mol): -1644.9382874021
Atomization enthalpy at 298.15 K (kcal/mol): -1654.421830919
Atomization free energy at 298.15 K (kcal/mol): -1519.7891474601