Molecule SMILES: CC1(CC1(C)C)C
Rotational constants A, B, C (GHz): 3.28838, 2.39996, 1.82774
Dipole moment mu (Debye): 0.0814
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 835.5467
Zero-point vibrational energy (Hartree): 0.192548
Internal energy at 0 K (Hartree): -274.987245
Internal energy at 298.15 K (Hartree): -274.978314
Enthalpy at 298.15 K (Hartree): -274.97737
Free energy at 298.15 K (Hartree): -275.019388
Heat capacity at 298.15 K (cal/mol K): 33.779
Atomization energy at 0 K (kcal/mol): -1917.679426671
Atomization energy at 298.15 K (kcal/mol): -1930.7391439791
Atomization enthalpy at 298.15 K (kcal/mol): -1942.595299025
Atomization free energy at 298.15 K (kcal/mol): -1780.362887219