Molecule SMILES: CC1CC2(C)CC1(C)C2
Rotational constants A, B, C (GHz): 2.50264, 1.48128, 1.15295
Dipole moment mu (Debye): 0.0501
Isotropic polarizability alpha (Bohr^3): 92.65
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3609
Electronic spatial extent r2 (Bohr^2): 1225.5196
Zero-point vibrational energy (Hartree): 0.229438
Internal energy at 0 K (Hartree): -352.370191
Internal energy at 298.15 K (Hartree): -352.360933
Enthalpy at 298.15 K (Hartree): -352.359989
Free energy at 298.15 K (Hartree): -352.403016
Heat capacity at 298.15 K (cal/mol K): 37.806
Atomization energy at 0 K (kcal/mol): -2349.942766375
Atomization energy at 298.15 K (kcal/mol): -2366.3527542341
Atomization enthalpy at 298.15 K (kcal/mol): -2380.579638282
Atomization free energy at 298.15 K (kcal/mol): -2181.428989479