Molecule SMILES: CC(C(O)C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.6634, 1.08502, 0.89456
Dipole moment mu (Debye): 2.247
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1337.4521
Zero-point vibrational energy (Hartree): 0.15492
Internal energy at 0 K (Hartree): -460.193415
Internal energy at 298.15 K (Hartree): -460.182956
Enthalpy at 298.15 K (Hartree): -460.182011
Free energy at 298.15 K (Hartree): -460.229629
Heat capacity at 298.15 K (cal/mol K): 36.7
Atomization energy at 0 K (kcal/mol): -1830.0145368441
Atomization energy at 298.15 K (kcal/mol): -1840.3376874031
Atomization enthalpy at 298.15 K (kcal/mol): -1851.005967912
Atomization free energy at 298.15 K (kcal/mol): -1702.972202249