Molecule SMILES: CC(C)CC1(CC1)C
Rotational constants A, B, C (GHz): 3.30269, 1.23795, 1.09358
Dipole moment mu (Debye): 0.0583
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1248.1553
Zero-point vibrational energy (Hartree): 0.221944
Internal energy at 0 K (Hartree): -314.270249
Internal energy at 298.15 K (Hartree): -314.260353
Enthalpy at 298.15 K (Hartree): -314.259409
Free energy at 298.15 K (Hartree): -314.304856
Heat capacity at 298.15 K (cal/mol K): 37.472
Atomization energy at 0 K (kcal/mol): -2191.076312845
Atomization energy at 298.15 K (kcal/mol): -2206.1967697091
Atomization enthalpy at 298.15 K (kcal/mol): -2219.831285261
Atomization free energy at 298.15 K (kcal/mol): -2032.807875392