Molecule SMILES: CC1=CC(C=O)C2OC12
Rotational constants A, B, C (GHz): 3.19937, 1.21891, 0.98443
Dipole moment mu (Debye): 3.4919
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1203.5278
Zero-point vibrational energy (Hartree): 0.134731
Internal energy at 0 K (Hartree): -421.824662
Internal energy at 298.15 K (Hartree): -421.816415
Enthalpy at 298.15 K (Hartree): -421.815471
Free energy at 298.15 K (Hartree): -421.857953
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1735.6371832441
Atomization energy at 298.15 K (kcal/mol): -1745.5719057321
Atomization enthalpy at 298.15 K (kcal/mol): -1755.0548217401
Atomization free energy at 298.15 K (kcal/mol): -1620.3876252861