Molecule SMILES: COCC1(CCO1)C=O
Rotational constants A, B, C (GHz): 2.37366, 1.21678, 0.95388
Dipole moment mu (Debye): 2.7387
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1307.1647
Zero-point vibrational energy (Hartree): 0.156172
Internal energy at 0 K (Hartree): -460.134461
Internal energy at 298.15 K (Hartree): -460.124603
Enthalpy at 298.15 K (Hartree): -460.123658
Free energy at 298.15 K (Hartree): -460.17059
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1793.0203712581
Atomization energy at 298.15 K (kcal/mol): -1803.7206547261
Atomization enthalpy at 298.15 K (kcal/mol): -1814.388935235
Atomization free energy at 298.15 K (kcal/mol): -1665.924698398