Molecule SMILES: OC1C2OC3C2C1C3=O
Rotational constants A, B, C (GHz): 2.54845, 1.94243, 1.56648
Dipole moment mu (Debye): 3.5538
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 875.8706
Zero-point vibrational energy (Hartree): 0.113228
Internal energy at 0 K (Hartree): -457.717335
Internal energy at 298.15 K (Hartree): -457.710603
Enthalpy at 298.15 K (Hartree): -457.709659
Free energy at 298.15 K (Hartree): -457.748552
Heat capacity at 298.15 K (cal/mol K): 26.565
Atomization energy at 0 K (kcal/mol): -1531.9552919521
Atomization energy at 298.15 K (kcal/mol): -1541.062957578
Atomization enthalpy at 298.15 K (kcal/mol): -1549.359881576
Atomization free energy at 298.15 K (kcal/mol): -1428.5192184281