Molecule SMILES: C1CC2C3CC=CC23C1
Rotational constants A, B, C (GHz): 3.64635, 1.42269, 1.22029
Dipole moment mu (Debye): 0.2523
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1095.2458
Zero-point vibrational energy (Hartree): 0.186287
Internal energy at 0 K (Hartree): -349.974051
Internal energy at 298.15 K (Hartree): -349.966918
Enthalpy at 298.15 K (Hartree): -349.965974
Free energy at 298.15 K (Hartree): -350.005127
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -2102.046590943
Atomization energy at 298.15 K (kcal/mol): -2116.2358244511
Atomization enthalpy at 298.15 K (kcal/mol): -2128.090724479
Atomization free energy at 298.15 K (kcal/mol): -1959.1772243501