Molecule SMILES: CC1OC(=O)C(C)C1=O
Rotational constants A, B, C (GHz): 2.24975, 1.66648, 1.05372
Dipole moment mu (Debye): 1.9402
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1132.51
Zero-point vibrational energy (Hartree): 0.134172
Internal energy at 0 K (Hartree): -459.036218
Internal energy at 298.15 K (Hartree): -459.02726
Enthalpy at 298.15 K (Hartree): -459.026316
Free energy at 298.15 K (Hartree): -459.070456
Heat capacity at 298.15 K (cal/mol K): 32.023
Atomization energy at 0 K (kcal/mol): -1731.7146244851
Atomization energy at 298.15 K (kcal/mol): -1741.2025605651
Atomization enthalpy at 298.15 K (kcal/mol): -1750.6854765731
Atomization free energy at 298.15 K (kcal/mol): -1616.803293878