Molecule SMILES: C1C2C3CCC4C1N2C34
Rotational constants A, B, C (GHz): 2.81932, 2.06855, 1.93181
Dipole moment mu (Debye): 1.8941
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 858.1486
Zero-point vibrational energy (Hartree): 0.176189
Internal energy at 0 K (Hartree): -365.969237
Internal energy at 298.15 K (Hartree): -365.963241
Enthalpy at 298.15 K (Hartree): -365.962297
Free energy at 298.15 K (Hartree): -365.999201
Heat capacity at 298.15 K (cal/mol K): 26.479
Atomization energy at 0 K (kcal/mol): -1950.4215912731
Atomization energy at 298.15 K (kcal/mol): -1964.4351222611
Atomization enthalpy at 298.15 K (kcal/mol): -1975.697026284
Atomization free energy at 298.15 K (kcal/mol): -1813.2318086391