Molecule SMILES: CC12C3C4CC(N13)C2=C4
Rotational constants A, B, C (GHz): 3.68081, 1.85833, 1.81657
Dipole moment mu (Debye): 3.0746
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 850.5781
Zero-point vibrational energy (Hartree): 0.147665
Internal energy at 0 K (Hartree): -364.680114
Internal energy at 298.15 K (Hartree): -364.673062
Enthalpy at 298.15 K (Hartree): -364.672118
Free energy at 298.15 K (Hartree): -364.711052
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1769.3369265801
Atomization energy at 298.15 K (kcal/mol): -1780.9107025761
Atomization enthalpy at 298.15 K (kcal/mol): -1790.986614589
Atomization free energy at 298.15 K (kcal/mol): -1646.1292994841