Molecule SMILES: CC12CN1C1CCC=C21
Rotational constants A, B, C (GHz): 3.51551, 1.40969, 1.18695
Dipole moment mu (Debye): 1.5426
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1112.0881
Zero-point vibrational energy (Hartree): 0.171993
Internal energy at 0 K (Hartree): -365.956076
Internal energy at 298.15 K (Hartree): -365.948245
Enthalpy at 298.15 K (Hartree): -365.947301
Free energy at 298.15 K (Hartree): -365.987974
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1942.162945324
Atomization energy at 298.15 K (kcal/mol): -1955.024997297
Atomization enthalpy at 298.15 K (kcal/mol): -1966.28690132
Atomization free energy at 298.15 K (kcal/mol): -1806.186765096