Molecule SMILES: CCC12CC(C1)C(C)C2
Rotational constants A, B, C (GHz): 3.17533, 1.13489, 1.04019
Dipole moment mu (Debye): 0.0901
Isotropic polarizability alpha (Bohr^3): 92.35
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3672
Electronic spatial extent r2 (Bohr^2): 1333.5163
Zero-point vibrational energy (Hartree): 0.230571
Internal energy at 0 K (Hartree): -352.363056
Internal energy at 298.15 K (Hartree): -352.353982
Enthalpy at 298.15 K (Hartree): -352.353038
Free energy at 298.15 K (Hartree): -352.396401
Heat capacity at 298.15 K (cal/mol K): 36.426
Atomization energy at 0 K (kcal/mol): -2345.46548966
Atomization energy at 298.15 K (kcal/mol): -2361.9909391751
Atomization enthalpy at 298.15 K (kcal/mol): -2376.217823223
Atomization free energy at 298.15 K (kcal/mol): -2177.2780174441