Molecule SMILES: CC(C)C1CC1C1CC1
Rotational constants A, B, C (GHz): 2.83953, 0.97185, 0.8018
Dipole moment mu (Debye): 0.0614
Isotropic polarizability alpha (Bohr^3): 94.01
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1563.4685
Zero-point vibrational energy (Hartree): 0.228091
Internal energy at 0 K (Hartree): -352.337709
Internal energy at 298.15 K (Hartree): -352.327452
Enthalpy at 298.15 K (Hartree): -352.326508
Free energy at 298.15 K (Hartree): -352.373209
Heat capacity at 298.15 K (cal/mol K): 39.015
Atomization energy at 0 K (kcal/mol): -2329.5600190371
Atomization energy at 298.15 K (kcal/mol): -2345.3431254051
Atomization enthalpy at 298.15 K (kcal/mol): -2359.570009453
Atomization free energy at 298.15 K (kcal/mol): -2162.724828716