Molecule SMILES: COC1(C)C2OC1C2=O
Rotational constants A, B, C (GHz): 3.35167, 1.33418, 1.13819
Dipole moment mu (Debye): 3.2644
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1094.1767
Zero-point vibrational energy (Hartree): 0.132412
Internal energy at 0 K (Hartree): -458.8836
Internal energy at 298.15 K (Hartree): -458.874789
Enthalpy at 298.15 K (Hartree): -458.873845
Free energy at 298.15 K (Hartree): -458.917367
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -1635.9454559231
Atomization energy at 298.15 K (kcal/mol): -1645.525635826
Atomization enthalpy at 298.15 K (kcal/mol): -1655.008551834
Atomization free energy at 298.15 K (kcal/mol): -1520.7385685771