Molecule SMILES: CC1=CC2CCC1(C)C2
Rotational constants A, B, C (GHz): 2.30333, 1.76972, 1.3911
Dipole moment mu (Debye): 0.3047
Isotropic polarizability alpha (Bohr^3): 89.95
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1084.8017
Zero-point vibrational energy (Hartree): 0.207734
Internal energy at 0 K (Hartree): -351.184536
Internal energy at 298.15 K (Hartree): -351.17616
Enthalpy at 298.15 K (Hartree): -351.175216
Free energy at 298.15 K (Hartree): -351.216641
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -2233.785202894
Atomization energy at 298.15 K (kcal/mol): -2248.9715482031
Atomization enthalpy at 298.15 K (kcal/mol): -2262.012440241
Atomization free energy at 298.15 K (kcal/mol): -2078.19058129