Molecule SMILES: COC(C)C1OC1C=O
Rotational constants A, B, C (GHz): 2.1188, 1.52542, 1.02684
Dipole moment mu (Debye): 2.9354
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1197.7374
Zero-point vibrational energy (Hartree): 0.155707
Internal energy at 0 K (Hartree): -460.134629
Internal energy at 298.15 K (Hartree): -460.124776
Enthalpy at 298.15 K (Hartree): -460.123832
Free energy at 298.15 K (Hartree): -460.169972
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -1793.1257927701
Atomization energy at 298.15 K (kcal/mol): -1803.8292137831
Atomization enthalpy at 298.15 K (kcal/mol): -1814.498121801
Atomization free energy at 298.15 K (kcal/mol): -1665.536897836