Molecule SMILES: CC12C3CC4C1N4CC23
Rotational constants A, B, C (GHz): 2.73816, 1.84099, 1.77009
Dipole moment mu (Debye): 1.6623
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 924.6368
Zero-point vibrational energy (Hartree): 0.17444
Internal energy at 0 K (Hartree): -366.007601
Internal energy at 298.15 K (Hartree): -366.000766
Enthalpy at 298.15 K (Hartree): -365.999822
Free energy at 298.15 K (Hartree): -366.038298
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1974.4953465491
Atomization energy at 298.15 K (kcal/mol): -1987.9823974861
Atomization enthalpy at 298.15 K (kcal/mol): -1999.244301509
Atomization free energy at 298.15 K (kcal/mol): -1837.7655280121