Molecule SMILES: CC1=CCC2(C)CC2C1
Rotational constants A, B, C (GHz): 3.3378, 1.20483, 1.02343
Dipole moment mu (Debye): 0.26
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1289.7556
Zero-point vibrational energy (Hartree): 0.206482
Internal energy at 0 K (Hartree): -351.176717
Internal energy at 298.15 K (Hartree): -351.167748
Enthalpy at 298.15 K (Hartree): -351.166804
Free energy at 298.15 K (Hartree): -351.209736
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -2228.878710023
Atomization energy at 298.15 K (kcal/mol): -2243.6929424951
Atomization enthalpy at 298.15 K (kcal/mol): -2256.733834533
Atomization free energy at 298.15 K (kcal/mol): -2073.8576316451