Molecule SMILES: CC1CC2(C)CCC1C2
Rotational constants A, B, C (GHz): 2.6105, 1.46462, 1.28321
Dipole moment mu (Debye): 0.1056
Isotropic polarizability alpha (Bohr^3): 91.16
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3536
Electronic spatial extent r2 (Bohr^2): 1169.8443
Zero-point vibrational energy (Hartree): 0.231793
Internal energy at 0 K (Hartree): -352.394415
Internal energy at 298.15 K (Hartree): -352.385808
Enthalpy at 298.15 K (Hartree): -352.384863
Free energy at 298.15 K (Hartree): -352.426892
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -2365.143544391
Atomization energy at 298.15 K (kcal/mol): -2381.9620406091
Atomization enthalpy at 298.15 K (kcal/mol): -2396.188297148
Atomization free energy at 298.15 K (kcal/mol): -2196.4113943631