Molecule SMILES: CC1CC=CCC1(C)C
Rotational constants A, B, C (GHz): 2.06836, 1.64386, 1.1837
Dipole moment mu (Debye): 0.1638
Isotropic polarizability alpha (Bohr^3): 92.97
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1209.0889
Zero-point vibrational energy (Hartree): 0.229361
Internal energy at 0 K (Hartree): -352.386426
Internal energy at 298.15 K (Hartree): -352.376841
Enthalpy at 298.15 K (Hartree): -352.375897
Free energy at 298.15 K (Hartree): -352.419642
Heat capacity at 298.15 K (cal/mol K): 38.654
Atomization energy at 0 K (kcal/mol): -2360.13037499
Atomization energy at 298.15 K (kcal/mol): -2376.3351674061
Atomization enthalpy at 298.15 K (kcal/mol): -2390.562051454
Atomization free energy at 298.15 K (kcal/mol): -2191.8619541131