Molecule SMILES: CC(C1CC1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.59612, 1.03831, 0.96875
Dipole moment mu (Debye): 1.1546
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0943
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1334.3075
Zero-point vibrational energy (Hartree): 0.156362
Internal energy at 0 K (Hartree): -423.033618
Internal energy at 298.15 K (Hartree): -423.023797
Enthalpy at 298.15 K (Hartree): -423.022853
Free energy at 298.15 K (Hartree): -423.069456
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1866.4163339341
Atomization energy at 298.15 K (kcal/mol): -1877.1404627441
Atomization enthalpy at 298.15 K (kcal/mol): -1887.809370762
Atomization free energy at 298.15 K (kcal/mol): -1739.3940796271