Molecule SMILES: C1CC2C3C4C(N24)C3=C1
Rotational constants A, B, C (GHz): 3.53794, 1.92882, 1.60272
Dipole moment mu (Debye): 1.2393
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 870.6328
Zero-point vibrational energy (Hartree): 0.150536
Internal energy at 0 K (Hartree): -364.712696
Internal energy at 298.15 K (Hartree): -364.706548
Enthalpy at 298.15 K (Hartree): -364.705604
Free energy at 298.15 K (Hartree): -364.742679
Heat capacity at 298.15 K (cal/mol K): 26.828
Atomization energy at 0 K (kcal/mol): -1789.7824248181
Atomization energy at 298.15 K (kcal/mol): -1801.9234689501
Atomization enthalpy at 298.15 K (kcal/mol): -1811.999380963
Atomization free energy at 298.15 K (kcal/mol): -1665.9755266271