Molecule SMILES: CC1=CC2C3CC2C3C1
Rotational constants A, B, C (GHz): 4.23931, 1.29832, 1.14001
Dipole moment mu (Debye): 0.3976
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1149.9716
Zero-point vibrational energy (Hartree): 0.185082
Internal energy at 0 K (Hartree): -349.931007
Internal energy at 298.15 K (Hartree): -349.923675
Enthalpy at 298.15 K (Hartree): -349.922731
Free energy at 298.15 K (Hartree): -349.962366
Heat capacity at 298.15 K (cal/mol K): 30.567
Atomization energy at 0 K (kcal/mol): -2075.0360935471
Atomization energy at 298.15 K (kcal/mol): -2089.1004527641
Atomization enthalpy at 298.15 K (kcal/mol): -2100.955352792
Atomization free energy at 298.15 K (kcal/mol): -1932.344312001