Molecule SMILES: CC12C=CCN3C1CC23
Rotational constants A, B, C (GHz): 2.69519, 2.04922, 1.35935
Dipole moment mu (Debye): 1.0774
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 986.6864
Zero-point vibrational energy (Hartree): 0.172598
Internal energy at 0 K (Hartree): -365.949849
Internal energy at 298.15 K (Hartree): -365.942595
Enthalpy at 298.15 K (Hartree): -365.941651
Free energy at 298.15 K (Hartree): -365.980915
Heat capacity at 298.15 K (cal/mol K): 30.564
Atomization energy at 0 K (kcal/mol): -1938.255446781
Atomization energy at 298.15 K (kcal/mol): -1951.479571447
Atomization enthalpy at 298.15 K (kcal/mol): -1962.74147547
Atomization free energy at 298.15 K (kcal/mol): -1801.757179065