Molecule SMILES: CC(C)C1OC1C1CC1
Rotational constants A, B, C (GHz): 3.04967, 0.93276, 0.799
Dipole moment mu (Debye): 1.8
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1552.2151
Zero-point vibrational energy (Hartree): 0.204096
Internal energy at 0 K (Hartree): -388.2662
Internal energy at 298.15 K (Hartree): -388.256143
Enthalpy at 298.15 K (Hartree): -388.255199
Free energy at 298.15 K (Hartree): -388.301832
Heat capacity at 298.15 K (cal/mol K): 37.39
Atomization energy at 0 K (kcal/mol): -2148.3542451071
Atomization energy at 298.15 K (kcal/mol): -2162.4851202781
Atomization enthalpy at 298.15 K (kcal/mol): -2175.526012316
Atomization free energy at 298.15 K (kcal/mol): -1994.716824074