Molecule SMILES: CC1OC(C)C1(C)C=O
Rotational constants A, B, C (GHz): 1.84992, 1.50584, 1.22388
Dipole moment mu (Debye): 2.8045
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1192.9784
Zero-point vibrational energy (Hartree): 0.179084
Internal energy at 0 K (Hartree): -424.230566
Internal energy at 298.15 K (Hartree): -424.220299
Enthalpy at 298.15 K (Hartree): -424.219355
Free energy at 298.15 K (Hartree): -424.266333
Heat capacity at 298.15 K (cal/mol K): 37.049
Atomization energy at 0 K (kcal/mol): -1989.6603565521
Atomization energy at 298.15 K (kcal/mol): -2001.8817218361
Atomization enthalpy at 298.15 K (kcal/mol): -2013.736621864
Atomization free energy at 298.15 K (kcal/mol): -1849.222587334