Molecule SMILES: Cc1c(con1)C(C)C
Rotational constants A, B, C (GHz): 2.46961, 1.32743, 0.98009
Dipole moment mu (Debye): 3.2704
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1273.0668
Zero-point vibrational energy (Hartree): 0.169991
Internal energy at 0 K (Hartree): -403.162667
Internal energy at 298.15 K (Hartree): -403.153266
Enthalpy at 298.15 K (Hartree): -403.152321
Free energy at 298.15 K (Hartree): -403.19715
Heat capacity at 298.15 K (cal/mol K): 34.573
Atomization energy at 0 K (kcal/mol): -1935.1248043801
Atomization energy at 298.15 K (kcal/mol): -1947.001039714
Atomization enthalpy at 298.15 K (kcal/mol): -1958.262316228
Atomization free energy at 298.15 K (kcal/mol): -1800.5147112451