Molecule SMILES: CCC1(CC1C)C1CC1
Rotational constants A, B, C (GHz): 1.76099, 1.45602, 1.01531
Dipole moment mu (Debye): 0.0722
Isotropic polarizability alpha (Bohr^3): 92.79
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3447
Electronic spatial extent r2 (Bohr^2): 1368.3773
Zero-point vibrational energy (Hartree): 0.228035
Internal energy at 0 K (Hartree): -352.336909
Internal energy at 298.15 K (Hartree): -352.32654
Enthalpy at 298.15 K (Hartree): -352.325596
Free energy at 298.15 K (Hartree): -352.372429
Heat capacity at 298.15 K (cal/mol K): 39.364
Atomization energy at 0 K (kcal/mol): -2329.058011837
Atomization energy at 298.15 K (kcal/mol): -2344.7708371971
Atomization enthalpy at 298.15 K (kcal/mol): -2358.997721245
Atomization free energy at 298.15 K (kcal/mol): -2162.2353716961