Molecule SMILES: CC(C)C
Rotational constants A, B, C (GHz): 7.75166, 7.74847, 4.48668
Dipole moment mu (Debye): 0.0897
Isotropic polarizability alpha (Bohr^3): 45.46
HOMO energy (Hartree): -0.3167
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.401
Electronic spatial extent r2 (Bohr^2): 355.0621
Zero-point vibrational energy (Hartree): 0.131146
Internal energy at 0 K (Hartree): -158.342346
Internal energy at 298.15 K (Hartree): -158.336603
Enthalpy at 298.15 K (Hartree): -158.335658
Free energy at 298.15 K (Hartree): -158.370016
Heat capacity at 298.15 K (cal/mol K): 20.273
Atomization energy at 0 K (kcal/mol): -1225.228892752
Atomization energy at 298.15 K (kcal/mol): -1234.067357017
Atomization enthalpy at 298.15 K (kcal/mol): -1241.773795046
Atomization free energy at 298.15 K (kcal/mol): -1139.228784302