Molecule SMILES: CC1=CCC(C1)C1CC1
Rotational constants A, B, C (GHz): 3.49682, 0.98234, 0.85777
Dipole moment mu (Debye): 0.265
Isotropic polarizability alpha (Bohr^3): 92
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1460.6052
Zero-point vibrational energy (Hartree): 0.206499
Internal energy at 0 K (Hartree): -351.165618
Internal energy at 298.15 K (Hartree): -351.156521
Enthalpy at 298.15 K (Hartree): -351.155577
Free energy at 298.15 K (Hartree): -351.199739
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -2221.913987632
Atomization energy at 298.15 K (kcal/mol): -2236.6478989521
Atomization enthalpy at 298.15 K (kcal/mol): -2249.68879099
Atomization free energy at 298.15 K (kcal/mol): -2067.5844241721