Molecule SMILES: CC(C)C1(CO1)C(C)C
Rotational constants A, B, C (GHz): 2.24966, 1.18677, 1.11003
Dipole moment mu (Debye): 1.6289
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1344.4681
Zero-point vibrational energy (Hartree): 0.226362
Internal energy at 0 K (Hartree): -389.484948
Internal energy at 298.15 K (Hartree): -389.474032
Enthalpy at 298.15 K (Hartree): -389.473088
Free energy at 298.15 K (Hartree): -389.520441
Heat capacity at 298.15 K (cal/mol K): 41.262
Atomization energy at 0 K (kcal/mol): -2285.277963925
Atomization energy at 298.15 K (kcal/mol): -2300.6469143531
Atomization enthalpy at 298.15 K (kcal/mol): -2314.873798401
Atomization free energy at 298.15 K (kcal/mol): -2118.1823573691