Molecule SMILES: CC12CN3C4CC1C4C23
Rotational constants A, B, C (GHz): 2.98389, 1.91142, 1.72799
Dipole moment mu (Debye): 1.6833
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 906.8442
Zero-point vibrational energy (Hartree): 0.173485
Internal energy at 0 K (Hartree): -365.929537
Internal energy at 298.15 K (Hartree): -365.92292
Enthalpy at 298.15 K (Hartree): -365.921975
Free energy at 298.15 K (Hartree): -365.959944
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1925.509483973
Atomization energy at 298.15 K (kcal/mol): -1939.133331872
Atomization enthalpy at 298.15 K (kcal/mol): -1950.394608386
Atomization free energy at 298.15 K (kcal/mol): -1788.597687826