Molecule SMILES: COC1CC(C1)C(C)=O
Rotational constants A, B, C (GHz): 4.21747, 0.84073, 0.7874
Dipole moment mu (Debye): 1.728
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1536.0475
Zero-point vibrational energy (Hartree): 0.180106
Internal energy at 0 K (Hartree): -424.228984
Internal energy at 298.15 K (Hartree): -424.2189
Enthalpy at 298.15 K (Hartree): -424.217956
Free energy at 298.15 K (Hartree): -424.265118
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -1988.6676373141
Atomization energy at 298.15 K (kcal/mol): -2001.0038367451
Atomization enthalpy at 298.15 K (kcal/mol): -2012.858736773
Atomization free energy at 298.15 K (kcal/mol): -1848.460163899