Molecule SMILES: CC1(O)CC1C(O)C=O
Rotational constants A, B, C (GHz): 3.27458, 0.93568, 0.85898
Dipole moment mu (Debye): 3.4102
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1390.0228
Zero-point vibrational energy (Hartree): 0.155539
Internal energy at 0 K (Hartree): -460.152612
Internal energy at 298.15 K (Hartree): -460.142704
Enthalpy at 298.15 K (Hartree): -460.14176
Free energy at 298.15 K (Hartree): -460.18766
Heat capacity at 298.15 K (cal/mol K): 36.404
Atomization energy at 0 K (kcal/mol): -1804.4102871171
Atomization energy at 298.15 K (kcal/mol): -1815.079195135
Atomization enthalpy at 298.15 K (kcal/mol): -1825.748103153
Atomization free energy at 298.15 K (kcal/mol): -1676.636277028