Molecule SMILES: CC12C3OC(C13)C2=O
Rotational constants A, B, C (GHz): 3.08031, 2.66446, 1.74093
Dipole moment mu (Debye): 3.511
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 751.8447
Zero-point vibrational energy (Hartree): 0.10621
Internal energy at 0 K (Hartree): -382.486885
Internal energy at 298.15 K (Hartree): -382.480232
Enthalpy at 298.15 K (Hartree): -382.479288
Free energy at 298.15 K (Hartree): -382.517589
Heat capacity at 298.15 K (cal/mol K): 25.189
Atomization energy at 0 K (kcal/mol): -1427.869746613
Atomization energy at 298.15 K (kcal/mol): -1436.138432706
Atomization enthalpy at 298.15 K (kcal/mol): -1443.842988208
Atomization free energy at 298.15 K (kcal/mol): -1333.494903049