Molecule SMILES: CC1(C)C2C3CC2C13
Rotational constants A, B, C (GHz): 4.27682, 1.87579, 1.58586
Dipole moment mu (Debye): 0.0935
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3705
Electronic spatial extent r2 (Bohr^2): 892.4346
Zero-point vibrational energy (Hartree): 0.176965
Internal energy at 0 K (Hartree): -311.800079
Internal energy at 298.15 K (Hartree): -311.792765
Enthalpy at 298.15 K (Hartree): -311.791821
Free energy at 298.15 K (Hartree): -311.830888
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1896.725646143
Atomization energy at 298.15 K (kcal/mol): -1909.912120269
Atomization enthalpy at 298.15 K (kcal/mol): -1921.174651801
Atomization free energy at 298.15 K (kcal/mol): -1762.8158530521