Molecule SMILES: CC1C2CC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.41009, 1.69685, 1.41659
Dipole moment mu (Debye): 0.1211
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1077.9154
Zero-point vibrational energy (Hartree): 0.207432
Internal energy at 0 K (Hartree): -351.123617
Internal energy at 298.15 K (Hartree): -351.115469
Enthalpy at 298.15 K (Hartree): -351.114525
Free energy at 298.15 K (Hartree): -351.155417
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -2195.5579821231
Atomization energy at 298.15 K (kcal/mol): -2210.8873994841
Atomization enthalpy at 298.15 K (kcal/mol): -2223.928291522
Atomization free energy at 298.15 K (kcal/mol): -2039.7719702741