Molecule SMILES: C1C=CC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.4114, 1.93022, 1.31286
Dipole moment mu (Debye): 3.732
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 880.9817
Zero-point vibrational energy (Hartree): 0.107315
Internal energy at 0 K (Hartree): -382.594998
Internal energy at 298.15 K (Hartree): -382.588168
Enthalpy at 298.15 K (Hartree): -382.587224
Free energy at 298.15 K (Hartree): -382.626399
Heat capacity at 298.15 K (cal/mol K): 25.411
Atomization energy at 0 K (kcal/mol): -1495.71162713
Atomization energy at 298.15 K (kcal/mol): -1503.86924413
Atomization enthalpy at 298.15 K (kcal/mol): -1511.573799632
Atomization free energy at 298.15 K (kcal/mol): -1401.7741573391