Molecule SMILES: CCC12CC(C)(C1)CC2
Rotational constants A, B, C (GHz): 3.35005, 1.12212, 1.04095
Dipole moment mu (Debye): 0.0547
Isotropic polarizability alpha (Bohr^3): 92.71
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3601
Electronic spatial extent r2 (Bohr^2): 1332.0869
Zero-point vibrational energy (Hartree): 0.229936
Internal energy at 0 K (Hartree): -352.368253
Internal energy at 298.15 K (Hartree): -352.359034
Enthalpy at 298.15 K (Hartree): -352.35809
Free energy at 298.15 K (Hartree): -352.401616
Heat capacity at 298.15 K (cal/mol K): 37.069
Atomization energy at 0 K (kcal/mol): -2348.726653933
Atomization energy at 298.15 K (kcal/mol): -2365.1611146431
Atomization enthalpy at 298.15 K (kcal/mol): -2379.387998691
Atomization free energy at 298.15 K (kcal/mol): -2180.550476879