Molecule SMILES: CC(C)(O)C1OC1C=O
Rotational constants A, B, C (GHz): 2.58234, 1.30933, 1.1702
Dipole moment mu (Debye): 4.2786
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1152.0533
Zero-point vibrational energy (Hartree): 0.154818
Internal energy at 0 K (Hartree): -460.143589
Internal energy at 298.15 K (Hartree): -460.133701
Enthalpy at 298.15 K (Hartree): -460.132757
Free energy at 298.15 K (Hartree): -460.178061
Heat capacity at 298.15 K (cal/mol K): 36.365
Atomization energy at 0 K (kcal/mol): -1798.7482734101
Atomization energy at 298.15 K (kcal/mol): -1809.429731608
Atomization enthalpy at 298.15 K (kcal/mol): -1820.098639626
Atomization free energy at 298.15 K (kcal/mol): -1670.612818137