Molecule SMILES: CCC1(CC)C2CC1C2
Rotational constants A, B, C (GHz): 1.8529, 1.72485, 1.10962
Dipole moment mu (Debye): 0.141
Isotropic polarizability alpha (Bohr^3): 92.39
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3644
Electronic spatial extent r2 (Bohr^2): 1258.2674
Zero-point vibrational energy (Hartree): 0.229822
Internal energy at 0 K (Hartree): -352.304691
Internal energy at 298.15 K (Hartree): -352.295369
Enthalpy at 298.15 K (Hartree): -352.294424
Free energy at 298.15 K (Hartree): -352.338455
Heat capacity at 298.15 K (cal/mol K): 37.027
Atomization energy at 0 K (kcal/mol): -2308.840926875
Atomization energy at 298.15 K (kcal/mol): -2325.2107541581
Atomization enthalpy at 298.15 K (kcal/mol): -2339.437010697
Atomization free energy at 298.15 K (kcal/mol): -2140.9163809301