Molecule SMILES: CC1(CCC(=O)O1)C=O
Rotational constants A, B, C (GHz): 2.70785, 1.28194, 1.18169
Dipole moment mu (Debye): 2.9658
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1115.3051
Zero-point vibrational energy (Hartree): 0.134236
Internal energy at 0 K (Hartree): -459.027584
Internal energy at 298.15 K (Hartree): -459.018911
Enthalpy at 298.15 K (Hartree): -459.017967
Free energy at 298.15 K (Hartree): -459.061499
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1726.2967117791
Atomization energy at 298.15 K (kcal/mol): -1735.9634879241
Atomization enthalpy at 298.15 K (kcal/mol): -1745.4464039321
Atomization free energy at 298.15 K (kcal/mol): -1611.1826957651