Molecule SMILES: OC1C2OC(=O)C=CC12
Rotational constants A, B, C (GHz): 2.83102, 1.62781, 1.43116
Dipole moment mu (Debye): 4.128
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 938.0103
Zero-point vibrational energy (Hartree): 0.113091
Internal energy at 0 K (Hartree): -457.779442
Internal energy at 298.15 K (Hartree): -457.772021
Enthalpy at 298.15 K (Hartree): -457.771077
Free energy at 298.15 K (Hartree): -457.811454
Heat capacity at 298.15 K (cal/mol K): 28.263
Atomization energy at 0 K (kcal/mol): -1570.9279934151
Atomization energy at 298.15 K (kcal/mol): -1579.60330534
Atomization enthalpy at 298.15 K (kcal/mol): -1587.900229338
Atomization free energy at 298.15 K (kcal/mol): -1467.9907895461