Molecule SMILES: COC(C)C(C=O)C=O
Rotational constants A, B, C (GHz): 1.92992, 1.29428, 0.85105
Dipole moment mu (Debye): 2.4079
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1371.1771
Zero-point vibrational energy (Hartree): 0.154272
Internal energy at 0 K (Hartree): -460.168076
Internal energy at 298.15 K (Hartree): -460.157383
Enthalpy at 298.15 K (Hartree): -460.156439
Free energy at 298.15 K (Hartree): -460.205015
Heat capacity at 298.15 K (cal/mol K): 36.199
Atomization energy at 0 K (kcal/mol): -1814.1140862931
Atomization energy at 298.15 K (kcal/mol): -1824.2903997461
Atomization enthalpy at 298.15 K (kcal/mol): -1834.959307764
Atomization free energy at 298.15 K (kcal/mol): -1687.5266957231