Molecule SMILES: CC1CC23CC2(CC3)C1
Rotational constants A, B, C (GHz): 3.24626, 1.29955, 1.23673
Dipole moment mu (Debye): 0.4773
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1168.8006
Zero-point vibrational energy (Hartree): 0.207571
Internal energy at 0 K (Hartree): -351.13543
Internal energy at 298.15 K (Hartree): -351.127238
Enthalpy at 298.15 K (Hartree): -351.126293
Free energy at 298.15 K (Hartree): -351.167783
Heat capacity at 298.15 K (cal/mol K): 33.68
Atomization energy at 0 K (kcal/mol): -2202.97074594
Atomization energy at 298.15 K (kcal/mol): -2218.2725529051
Atomization enthalpy at 298.15 K (kcal/mol): -2231.312817434
Atomization free energy at 298.15 K (kcal/mol): -2047.531746568