Molecule SMILES: COC1OC(=O)C=C1C
Rotational constants A, B, C (GHz): 2.24565, 1.5181, 0.95451
Dipole moment mu (Debye): 4.5536
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1217.6608
Zero-point vibrational energy (Hartree): 0.134711
Internal energy at 0 K (Hartree): -459.013722
Internal energy at 298.15 K (Hartree): -459.004856
Enthalpy at 298.15 K (Hartree): -459.003911
Free energy at 298.15 K (Hartree): -459.04763
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1717.598182021
Atomization energy at 298.15 K (kcal/mol): -1727.143848929
Atomization enthalpy at 298.15 K (kcal/mol): -1736.6261374281
Atomization free energy at 298.15 K (kcal/mol): -1602.4797734441