Molecule SMILES: CCC1(C)C2CC1CC2
Rotational constants A, B, C (GHz): 2.79003, 1.35054, 1.21803
Dipole moment mu (Debye): 0.0879
Isotropic polarizability alpha (Bohr^3): 91.58
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3552
Electronic spatial extent r2 (Bohr^2): 1206.2834
Zero-point vibrational energy (Hartree): 0.23087
Internal energy at 0 K (Hartree): -352.35175
Internal energy at 298.15 K (Hartree): -352.342732
Enthalpy at 298.15 K (Hartree): -352.341788
Free energy at 298.15 K (Hartree): -352.385606
Heat capacity at 298.15 K (cal/mol K): 36.299
Atomization energy at 0 K (kcal/mol): -2338.370872906
Atomization energy at 298.15 K (kcal/mol): -2354.9314629251
Atomization enthalpy at 298.15 K (kcal/mol): -2369.158346973
Atomization free energy at 298.15 K (kcal/mol): -2170.5040577891