Molecule SMILES: OC12C=CCN3C1CC23
Rotational constants A, B, C (GHz): 2.79615, 2.07058, 1.38781
Dipole moment mu (Debye): 1.8787
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 934.0236
Zero-point vibrational energy (Hartree): 0.148943
Internal energy at 0 K (Hartree): -401.879979
Internal energy at 298.15 K (Hartree): -401.873025
Enthalpy at 298.15 K (Hartree): -401.87208
Free energy at 298.15 K (Hartree): -401.910723
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1758.078160102
Atomization energy at 298.15 K (kcal/mol): -1769.712804471
Atomization enthalpy at 298.15 K (kcal/mol): -1779.788088975
Atomization free energy at 298.15 K (kcal/mol): -1634.492772588