Molecule SMILES: CC1(O)CC1(CO)C=O
Rotational constants A, B, C (GHz): 2.10696, 1.48839, 1.02268
Dipole moment mu (Debye): 2.7462
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1199.4254
Zero-point vibrational energy (Hartree): 0.156037
Internal energy at 0 K (Hartree): -460.157832
Internal energy at 298.15 K (Hartree): -460.148057
Enthalpy at 298.15 K (Hartree): -460.147112
Free energy at 298.15 K (Hartree): -460.192081
Heat capacity at 298.15 K (cal/mol K): 36.398
Atomization energy at 0 K (kcal/mol): -1807.6858840971
Atomization energy at 298.15 K (kcal/mol): -1818.438250812
Atomization enthalpy at 298.15 K (kcal/mol): -1829.106531321
Atomization free energy at 298.15 K (kcal/mol): -1679.410494317