Molecule SMILES: CC1(CC1)C12CC(C1)C2
Rotational constants A, B, C (GHz): 2.97068, 1.34266, 1.19811
Dipole moment mu (Debye): 0.1385
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3456
Electronic spatial extent r2 (Bohr^2): 1174.0333
Zero-point vibrational energy (Hartree): 0.206579
Internal energy at 0 K (Hartree): -351.100083
Internal energy at 298.15 K (Hartree): -351.091622
Enthalpy at 298.15 K (Hartree): -351.090678
Free energy at 298.15 K (Hartree): -351.133089
Heat capacity at 298.15 K (cal/mol K): 34.313
Atomization energy at 0 K (kcal/mol): -2180.790185317
Atomization energy at 298.15 K (kcal/mol): -2195.9231923611
Atomization enthalpy at 298.15 K (kcal/mol): -2208.964084399
Atomization free energy at 298.15 K (kcal/mol): -2025.760949322