Molecule SMILES: COCC(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.92784, 0.95636, 0.78624
Dipole moment mu (Debye): 3.1797
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1478.407
Zero-point vibrational energy (Hartree): 0.155947
Internal energy at 0 K (Hartree): -460.128141
Internal energy at 298.15 K (Hartree): -460.118129
Enthalpy at 298.15 K (Hartree): -460.117185
Free energy at 298.15 K (Hartree): -460.164318
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -1789.0545143781
Atomization energy at 298.15 K (kcal/mol): -1799.65816146
Atomization enthalpy at 298.15 K (kcal/mol): -1810.327069478
Atomization free energy at 298.15 K (kcal/mol): -1661.9889619501