Molecule SMILES: CC12OC1CC2=O
Rotational constants A, B, C (GHz): 3.88863, 3.11379, 2.03647
Dipole moment mu (Debye): 2.7448
Isotropic polarizability alpha (Bohr^3): 54.44
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 641.8881
Zero-point vibrational energy (Hartree): 0.10012
Internal energy at 0 K (Hartree): -344.434906
Internal energy at 298.15 K (Hartree): -344.428428
Enthalpy at 298.15 K (Hartree): -344.427484
Free energy at 298.15 K (Hartree): -344.465167
Heat capacity at 298.15 K (cal/mol K): 23.608
Atomization energy at 0 K (kcal/mol): -1299.1005072501
Atomization energy at 298.15 K (kcal/mol): -1306.589827165
Atomization enthalpy at 298.15 K (kcal/mol): -1313.702014171
Atomization free energy at 298.15 K (kcal/mol): -1213.574795604