Molecule SMILES: CC1=CC2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.29133, 1.66051, 1.30103
Dipole moment mu (Debye): 0.3955
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1022.4719
Zero-point vibrational energy (Hartree): 0.160568
Internal energy at 0 K (Hartree): -348.699112
Internal energy at 298.15 K (Hartree): -348.691831
Enthalpy at 298.15 K (Hartree): -348.690887
Free energy at 298.15 K (Hartree): -348.730381
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1929.8625139061
Atomization energy at 298.15 K (kcal/mol): -1942.1817705941
Atomization enthalpy at 298.15 K (kcal/mol): -1952.850678612
Atomization free energy at 298.15 K (kcal/mol): -1800.4852183221