Molecule SMILES: CC12CN3C4C3C1CC24
Rotational constants A, B, C (GHz): 2.80816, 2.17599, 1.66517
Dipole moment mu (Debye): 1.7036
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 892.5919
Zero-point vibrational energy (Hartree): 0.174655
Internal energy at 0 K (Hartree): -365.989997
Internal energy at 298.15 K (Hartree): -365.983495
Enthalpy at 298.15 K (Hartree): -365.982551
Free energy at 298.15 K (Hartree): -366.020296
Heat capacity at 298.15 K (cal/mol K): 28.324
Atomization energy at 0 K (kcal/mol): -1963.448678113
Atomization energy at 298.15 K (kcal/mol): -1977.1446895471
Atomization enthalpy at 298.15 K (kcal/mol): -1988.40659357
Atomization free energy at 298.15 K (kcal/mol): -1826.469110994