Molecule SMILES: CC1C2CC1(C)C21CC1
Rotational constants A, B, C (GHz): 2.61116, 1.40348, 1.25141
Dipole moment mu (Debye): 0.2625
Isotropic polarizability alpha (Bohr^3): 91.16
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3509
Electronic spatial extent r2 (Bohr^2): 1176.6589
Zero-point vibrational energy (Hartree): 0.205144
Internal energy at 0 K (Hartree): -351.096347
Internal energy at 298.15 K (Hartree): -351.087314
Enthalpy at 298.15 K (Hartree): -351.08637
Free energy at 298.15 K (Hartree): -351.129285
Heat capacity at 298.15 K (cal/mol K): 36.05
Atomization energy at 0 K (kcal/mol): -2178.445811693
Atomization energy at 298.15 K (kcal/mol): -2193.2198835891
Atomization enthalpy at 298.15 K (kcal/mol): -2206.260775627
Atomization free energy at 298.15 K (kcal/mol): -2023.373905086