Molecule SMILES: OC1CC2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.23881, 1.70194, 1.37645
Dipole moment mu (Debye): 2.1686
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 955.6221
Zero-point vibrational energy (Hartree): 0.149564
Internal energy at 0 K (Hartree): -401.878834
Internal energy at 298.15 K (Hartree): -401.87182
Enthalpy at 298.15 K (Hartree): -401.870876
Free energy at 298.15 K (Hartree): -401.909853
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1757.359662297
Atomization energy at 298.15 K (kcal/mol): -1768.9566561261
Atomization enthalpy at 298.15 K (kcal/mol): -1779.032568139
Atomization free energy at 298.15 K (kcal/mol): -1633.9468397581