Molecule SMILES: O=C1OC23CC(C=C2)C13
Rotational constants A, B, C (GHz): 3.62138, 1.52927, 1.49363
Dipole moment mu (Debye): 4.1497
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 910.1082
Zero-point vibrational energy (Hartree): 0.113062
Internal energy at 0 K (Hartree): -420.52582
Internal energy at 298.15 K (Hartree): -420.519495
Enthalpy at 298.15 K (Hartree): -420.518551
Free energy at 298.15 K (Hartree): -420.55634
Heat capacity at 298.15 K (cal/mol K): 26.218
Atomization energy at 0 K (kcal/mol): -1548.4537585801
Atomization energy at 298.15 K (kcal/mol): -1557.817447878
Atomization enthalpy at 298.15 K (kcal/mol): -1566.114371876
Atomization free energy at 298.15 K (kcal/mol): -1444.836334955