Molecule SMILES: CC12CC3C=CC1(C)N23
Rotational constants A, B, C (GHz): 2.50855, 2.05872, 1.367
Dipole moment mu (Debye): 1.5918
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1002.4623
Zero-point vibrational energy (Hartree): 0.171271
Internal energy at 0 K (Hartree): -365.985558
Internal energy at 298.15 K (Hartree): -365.977489
Enthalpy at 298.15 K (Hartree): -365.976545
Free energy at 298.15 K (Hartree): -366.017547
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -1960.6631656621
Atomization energy at 298.15 K (kcal/mol): -1973.3758704931
Atomization enthalpy at 298.15 K (kcal/mol): -1984.637774516
Atomization free energy at 298.15 K (kcal/mol): -1824.7440887531