Molecule SMILES: CC1(COCOC1)C=O
Rotational constants A, B, C (GHz): 2.68235, 1.26927, 1.26565
Dipole moment mu (Debye): 2.9119
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1115.9615
Zero-point vibrational energy (Hartree): 0.158736
Internal energy at 0 K (Hartree): -460.172174
Internal energy at 298.15 K (Hartree): -460.163387
Enthalpy at 298.15 K (Hartree): -460.162443
Free energy at 298.15 K (Hartree): -460.206004
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1816.6856181751
Atomization energy at 298.15 K (kcal/mol): -1828.057963782
Atomization enthalpy at 298.15 K (kcal/mol): -1838.7268718
Atomization free energy at 298.15 K (kcal/mol): -1688.1473021241