Molecule SMILES: CC1COC(OC1)C=O
Rotational constants A, B, C (GHz): 4.43744, 0.95553, 0.83593
Dipole moment mu (Debye): 3.9835
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1380.2138
Zero-point vibrational energy (Hartree): 0.158334
Internal energy at 0 K (Hartree): -460.17149
Internal energy at 298.15 K (Hartree): -460.162588
Enthalpy at 298.15 K (Hartree): -460.161644
Free energy at 298.15 K (Hartree): -460.205658
Heat capacity at 298.15 K (cal/mol K): 32.472
Atomization energy at 0 K (kcal/mol): -1816.2564020191
Atomization energy at 298.15 K (kcal/mol): -1827.5565840911
Atomization enthalpy at 298.15 K (kcal/mol): -1838.2254921091
Atomization free energy at 298.15 K (kcal/mol): -1687.93018401