Molecule SMILES: CC(C)C1CC1C
Rotational constants A, B, C (GHz): 3.86368, 1.85617, 1.46254
Dipole moment mu (Debye): 0.115
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3498
Electronic spatial extent r2 (Bohr^2): 940.6991
Zero-point vibrational energy (Hartree): 0.193625
Internal energy at 0 K (Hartree): -274.984614
Internal energy at 298.15 K (Hartree): -274.975884
Enthalpy at 298.15 K (Hartree): -274.97494
Free energy at 298.15 K (Hartree): -275.017256
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1916.028450492
Atomization energy at 298.15 K (kcal/mol): -1929.2142971091
Atomization enthalpy at 298.15 K (kcal/mol): -1941.070452155
Atomization free energy at 298.15 K (kcal/mol): -1779.025038031