Molecule SMILES: CC1CC(C)C2(CC2)C1
Rotational constants A, B, C (GHz): 2.47034, 1.29273, 0.96338
Dipole moment mu (Debye): 0.2575
Isotropic polarizability alpha (Bohr^3): 92.61
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1360.1478
Zero-point vibrational energy (Hartree): 0.229703
Internal energy at 0 K (Hartree): -352.37001
Internal energy at 298.15 K (Hartree): -352.360547
Enthalpy at 298.15 K (Hartree): -352.359603
Free energy at 298.15 K (Hartree): -352.404403
Heat capacity at 298.15 K (cal/mol K): 37.518
Atomization energy at 0 K (kcal/mol): -2349.829187246
Atomization energy at 298.15 K (kcal/mol): -2366.1105357601
Atomization enthalpy at 298.15 K (kcal/mol): -2380.337419808
Atomization free energy at 298.15 K (kcal/mol): -2182.2993444621