Molecule SMILES: COC1C2OC1(C)C2=O
Rotational constants A, B, C (GHz): 2.91292, 1.28835, 1.07744
Dipole moment mu (Debye): 3.059
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1163.5649
Zero-point vibrational energy (Hartree): 0.132494
Internal energy at 0 K (Hartree): -458.892226
Internal energy at 298.15 K (Hartree): -458.883216
Enthalpy at 298.15 K (Hartree): -458.882272
Free energy at 298.15 K (Hartree): -458.92616
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1641.3583485571
Atomization energy at 298.15 K (kcal/mol): -1650.813654169
Atomization enthalpy at 298.15 K (kcal/mol): -1660.296570177
Atomization free energy at 298.15 K (kcal/mol): -1526.256255214