Molecule SMILES: CC12C3C1C1(C)C3CC21
Rotational constants A, B, C (GHz): 2.95507, 1.63345, 1.47807
Dipole moment mu (Debye): 0.2019
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.1
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1025.6605
Zero-point vibrational energy (Hartree): 0.18287
Internal energy at 0 K (Hartree): -349.897506
Internal energy at 298.15 K (Hartree): -349.889695
Enthalpy at 298.15 K (Hartree): -349.888751
Free energy at 298.15 K (Hartree): -349.929078
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -2054.0139145381
Atomization energy at 298.15 K (kcal/mol): -2067.7776969441
Atomization enthalpy at 298.15 K (kcal/mol): -2079.632596972
Atomization free energy at 298.15 K (kcal/mol): -1911.4557924091