Molecule SMILES: COCC1CC(=O)C1
Rotational constants A, B, C (GHz): 6.7758, 0.91829, 0.85949
Dipole moment mu (Debye): 3.236
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1332.055
Zero-point vibrational energy (Hartree): 0.15157
Internal energy at 0 K (Hartree): -384.937195
Internal energy at 298.15 K (Hartree): -384.928495
Enthalpy at 298.15 K (Hartree): -384.927551
Free energy at 298.15 K (Hartree): -384.971759
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1709.758084575
Atomization energy at 298.15 K (kcal/mol): -1720.2964707211
Atomization enthalpy at 298.15 K (kcal/mol): -1730.373010243
Atomization free energy at 298.15 K (kcal/mol): -1591.0635022071