Molecule SMILES: CC12CC=C3C4C1N4C23
Rotational constants A, B, C (GHz): 2.73279, 2.36817, 1.60132
Dipole moment mu (Debye): 2.1089
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 869.3515
Zero-point vibrational energy (Hartree): 0.148112
Internal energy at 0 K (Hartree): -364.680069
Internal energy at 298.15 K (Hartree): -364.673339
Enthalpy at 298.15 K (Hartree): -364.672394
Free energy at 298.15 K (Hartree): -364.710511
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1769.3086886751
Atomization energy at 298.15 K (kcal/mol): -1781.0845225691
Atomization enthalpy at 298.15 K (kcal/mol): -1791.159807073
Atomization free energy at 298.15 K (kcal/mol): -1645.7898171151