Molecule SMILES: COCC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.38838, 1.16397, 0.91334
Dipole moment mu (Debye): 3.7234
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1332.2515
Zero-point vibrational energy (Hartree): 0.156652
Internal energy at 0 K (Hartree): -460.129411
Internal energy at 298.15 K (Hartree): -460.119545
Enthalpy at 298.15 K (Hartree): -460.118601
Free energy at 298.15 K (Hartree): -460.165713
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -1789.8514508081
Atomization energy at 298.15 K (kcal/mol): -1800.5467142041
Atomization enthalpy at 298.15 K (kcal/mol): -1811.2156222221
Atomization free energy at 298.15 K (kcal/mol): -1662.8643370051