Molecule SMILES: OC1C=C(C=O)C2OC12
Rotational constants A, B, C (GHz): 3.6782, 1.20597, 1.00617
Dipole moment mu (Debye): 2.349
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1133.9068
Zero-point vibrational energy (Hartree): 0.112243
Internal energy at 0 K (Hartree): -457.750967
Internal energy at 298.15 K (Hartree): -457.743347
Enthalpy at 298.15 K (Hartree): -457.742402
Free energy at 298.15 K (Hartree): -457.783421
Heat capacity at 298.15 K (cal/mol K): 28.445
Atomization energy at 0 K (kcal/mol): -1553.0596746401
Atomization energy at 298.15 K (kcal/mol): -1561.6101122741
Atomization enthalpy at 298.15 K (kcal/mol): -1569.9064087631
Atomization free energy at 298.15 K (kcal/mol): -1450.399829749