Molecule SMILES: OC12CC(=O)C1C2C=O
Rotational constants A, B, C (GHz): 2.14446, 1.47862, 1.03511
Dipole moment mu (Debye): 3.1082
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1130.8573
Zero-point vibrational energy (Hartree): 0.109866
Internal energy at 0 K (Hartree): -457.749858
Internal energy at 298.15 K (Hartree): -457.74154
Enthalpy at 298.15 K (Hartree): -457.740596
Free energy at 298.15 K (Hartree): -457.783115
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1552.3637671591
Atomization energy at 298.15 K (kcal/mol): -1560.476203511
Atomization enthalpy at 298.15 K (kcal/mol): -1568.773127509
Atomization free energy at 298.15 K (kcal/mol): -1450.207811995