Molecule SMILES: OC1(C=O)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.65502, 1.51246, 1.25611
Dipole moment mu (Debye): 3.9936
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1015.9511
Zero-point vibrational energy (Hartree): 0.110809
Internal energy at 0 K (Hartree): -457.754955
Internal energy at 298.15 K (Hartree): -457.746975
Enthalpy at 298.15 K (Hartree): -457.746031
Free energy at 298.15 K (Hartree): -457.787591
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1555.5621805321
Atomization energy at 298.15 K (kcal/mol): -1563.886714926
Atomization enthalpy at 298.15 K (kcal/mol): -1572.183638924
Atomization free energy at 298.15 K (kcal/mol): -1453.0165422791