Molecule SMILES: OC1CC11C2OC2C1=O
Rotational constants A, B, C (GHz): 2.63887, 1.58102, 1.17201
Dipole moment mu (Debye): 3.3301
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1030.1345
Zero-point vibrational energy (Hartree): 0.110557
Internal energy at 0 K (Hartree): -457.703801
Internal energy at 298.15 K (Hartree): -457.69591
Enthalpy at 298.15 K (Hartree): -457.694966
Free energy at 298.15 K (Hartree): -457.736386
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1523.4625851461
Atomization energy at 298.15 K (kcal/mol): -1531.842967841
Atomization enthalpy at 298.15 K (kcal/mol): -1540.139891839
Atomization free energy at 298.15 K (kcal/mol): -1420.884943934