Molecule SMILES: OC12CC1OC(=O)C=C2
Rotational constants A, B, C (GHz): 3.71006, 1.35641, 1.13473
Dipole moment mu (Debye): 5.1952
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1040.7272
Zero-point vibrational energy (Hartree): 0.112415
Internal energy at 0 K (Hartree): -457.78166
Internal energy at 298.15 K (Hartree): -457.774215
Enthalpy at 298.15 K (Hartree): -457.77327
Free energy at 298.15 K (Hartree): -457.813453
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1572.3198083771
Atomization energy at 298.15 K (kcal/mol): -1580.980060086
Atomization enthalpy at 298.15 K (kcal/mol): -1589.276356575
Atomization free energy at 298.15 K (kcal/mol): -1469.245180037