Molecule SMILES: C1CC(C1)C2CC2
Rotational constants A, B, C (GHz): 6.66636, 1.60089, 1.4037
Dipole moment mu (Debye): 0.033
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3527
Electronic spatial extent r2 (Bohr^2): 916.0061
Zero-point vibrational energy (Hartree): 0.172983
Internal energy at 0 K (Hartree): -273.761223
Internal energy at 298.15 K (Hartree): -273.754193
Enthalpy at 298.15 K (Hartree): -273.753248
Free energy at 298.15 K (Hartree): -273.792406
Heat capacity at 298.15 K (cal/mol K): 26.878
Atomization energy at 0 K (kcal/mol): -1776.191207387
Atomization energy at 298.15 K (kcal/mol): -1788.666713816
Atomization enthalpy at 298.15 K (kcal/mol): -1799.336249343
Atomization free energy at 298.15 K (kcal/mol): -1651.6432210671