Molecule SMILES: CC12CN3C4CC1C2C34
Rotational constants A, B, C (GHz): 3.14473, 1.81102, 1.59054
Dipole moment mu (Debye): 1.6643
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 936.3781
Zero-point vibrational energy (Hartree): 0.174432
Internal energy at 0 K (Hartree): -366.007957
Internal energy at 298.15 K (Hartree): -366.001169
Enthalpy at 298.15 K (Hartree): -366.000225
Free energy at 298.15 K (Hartree): -366.038572
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1974.718739753
Atomization energy at 298.15 K (kcal/mol): -1988.2352836131
Atomization enthalpy at 298.15 K (kcal/mol): -1999.497187636
Atomization free energy at 298.15 K (kcal/mol): -1837.937465478