Molecule SMILES: CC1(C)CC2CC(C2)C1
Rotational constants A, B, C (GHz): 2.66671, 1.36631, 1.36142
Dipole moment mu (Debye): 0.0497
Isotropic polarizability alpha (Bohr^3): 91.16
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 1161.5352
Zero-point vibrational energy (Hartree): 0.23189
Internal energy at 0 K (Hartree): -352.363117
Internal energy at 298.15 K (Hartree): -352.3546
Enthalpy at 298.15 K (Hartree): -352.353656
Free energy at 298.15 K (Hartree): -352.396111
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -2345.503767709
Atomization energy at 298.15 K (kcal/mol): -2362.3787397371
Atomization enthalpy at 298.15 K (kcal/mol): -2376.605623785
Atomization free energy at 298.15 K (kcal/mol): -2177.0960398341