Molecule SMILES: CC12CN3C(CC=C1)C23
Rotational constants A, B, C (GHz): 2.63608, 1.97006, 1.41286
Dipole moment mu (Debye): 1.5767
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 983.682
Zero-point vibrational energy (Hartree): 0.173102
Internal energy at 0 K (Hartree): -365.981461
Internal energy at 298.15 K (Hartree): -365.974151
Enthalpy at 298.15 K (Hartree): -365.973207
Free energy at 298.15 K (Hartree): -366.01254
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1958.092261289
Atomization energy at 298.15 K (kcal/mol): -1971.2812454511
Atomization enthalpy at 298.15 K (kcal/mol): -1982.543149474
Atomization free energy at 298.15 K (kcal/mol): -1821.60215119