Molecule SMILES: CC1OC1C(C)=O
Rotational constants A, B, C (GHz): 4.60584, 1.93909, 1.76264
Dipole moment mu (Debye): 3.3936
Isotropic polarizability alpha (Bohr^3): 58.4
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 781.738
Zero-point vibrational energy (Hartree): 0.12236
Internal energy at 0 K (Hartree): -345.655509
Internal energy at 298.15 K (Hartree): -345.647763
Enthalpy at 298.15 K (Hartree): -345.646819
Free energy at 298.15 K (Hartree): -345.687575
Heat capacity at 298.15 K (cal/mol K): 27.05
Atomization energy at 0 K (kcal/mol): -1437.188255263
Atomization energy at 298.15 K (kcal/mol): -1445.658999254
Atomization enthalpy at 298.15 K (kcal/mol): -1453.95717827
Atomization free energy at 298.15 K (kcal/mol): -1339.42423559