Molecule SMILES: OC12CC1OCCC2=O
Rotational constants A, B, C (GHz): 2.32495, 1.91217, 1.24738
Dipole moment mu (Debye): 1.934
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1001.0361
Zero-point vibrational energy (Hartree): 0.135768
Internal energy at 0 K (Hartree): -458.966782
Internal energy at 298.15 K (Hartree): -458.958997
Enthalpy at 298.15 K (Hartree): -458.958053
Free energy at 298.15 K (Hartree): -458.998906
Heat capacity at 298.15 K (cal/mol K): 30.492
Atomization energy at 0 K (kcal/mol): -1688.1429095611
Atomization energy at 298.15 K (kcal/mol): -1698.3669136981
Atomization enthalpy at 298.15 K (kcal/mol): -1707.8498297061
Atomization free energy at 298.15 K (kcal/mol): -1571.905024928