Molecule SMILES: CC1CC2CC1C2(C)C
Rotational constants A, B, C (GHz): 2.38221, 1.56258, 1.29543
Dipole moment mu (Debye): 0.0428
Isotropic polarizability alpha (Bohr^3): 92.02
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3596
Electronic spatial extent r2 (Bohr^2): 1163.7593
Zero-point vibrational energy (Hartree): 0.230428
Internal energy at 0 K (Hartree): -352.35054
Internal energy at 298.15 K (Hartree): -352.341517
Enthalpy at 298.15 K (Hartree): -352.340573
Free energy at 298.15 K (Hartree): -352.383233
Heat capacity at 298.15 K (cal/mol K): 37.079
Atomization energy at 0 K (kcal/mol): -2337.6115870161
Atomization energy at 298.15 K (kcal/mol): -2354.1690394901
Atomization enthalpy at 298.15 K (kcal/mol): -2368.395923538
Atomization free energy at 298.15 K (kcal/mol): -2169.0149789321