Molecule SMILES: CC1OCC=CC(=O)O1
Rotational constants A, B, C (GHz): 2.26468, 1.72659, 1.04327
Dipole moment mu (Debye): 4.7657
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1127.1089
Zero-point vibrational energy (Hartree): 0.135928
Internal energy at 0 K (Hartree): -459.001687
Internal energy at 298.15 K (Hartree): -458.993577
Enthalpy at 298.15 K (Hartree): -458.992633
Free energy at 298.15 K (Hartree): -459.034532
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1710.0461112061
Atomization energy at 298.15 K (kcal/mol): -1720.0661749181
Atomization enthalpy at 298.15 K (kcal/mol): -1729.5490909261
Atomization free energy at 298.15 K (kcal/mol): -1594.2606605621