Molecule SMILES: OC1(C=O)C=CC2OC12
Rotational constants A, B, C (GHz): 3.32909, 1.36402, 1.27033
Dipole moment mu (Debye): 3.1985
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1004.7527
Zero-point vibrational energy (Hartree): 0.111425
Internal energy at 0 K (Hartree): -457.742496
Internal energy at 298.15 K (Hartree): -457.734939
Enthalpy at 298.15 K (Hartree): -457.733995
Free energy at 298.15 K (Hartree): -457.774624
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1547.7440459011
Atomization energy at 298.15 K (kcal/mol): -1556.334016602
Atomization enthalpy at 298.15 K (kcal/mol): -1564.6309406
Atomization free energy at 298.15 K (kcal/mol): -1444.8796330761