Molecule SMILES: CC(C)C1CC2CC2C1
Rotational constants A, B, C (GHz): 3.3559, 1.03186, 0.86822
Dipole moment mu (Debye): 0.1913
Isotropic polarizability alpha (Bohr^3): 91.91
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1454.084
Zero-point vibrational energy (Hartree): 0.230124
Internal energy at 0 K (Hartree): -352.365513
Internal energy at 298.15 K (Hartree): -352.356168
Enthalpy at 298.15 K (Hartree): -352.355224
Free energy at 298.15 K (Hartree): -352.399487
Heat capacity at 298.15 K (cal/mol K): 36.949
Atomization energy at 0 K (kcal/mol): -2347.0072792731
Atomization energy at 298.15 K (kcal/mol): -2363.3626738491
Atomization enthalpy at 298.15 K (kcal/mol): -2377.589557897
Atomization free energy at 298.15 K (kcal/mol): -2179.2145102181