Molecule SMILES: COCC1(C)COC1=O
Rotational constants A, B, C (GHz): 2.40319, 1.33993, 1.11963
Dipole moment mu (Debye): 2.9972
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1174.7224
Zero-point vibrational energy (Hartree): 0.157629
Internal energy at 0 K (Hartree): -460.177297
Internal energy at 298.15 K (Hartree): -460.167719
Enthalpy at 298.15 K (Hartree): -460.166775
Free energy at 298.15 K (Hartree): -460.212042
Heat capacity at 298.15 K (cal/mol K): 33.943
Atomization energy at 0 K (kcal/mol): -1819.9003467821
Atomization energy at 298.15 K (kcal/mol): -1830.77633277
Atomization enthalpy at 298.15 K (kcal/mol): -1841.445240788
Atomization free energy at 298.15 K (kcal/mol): -1691.9362014661