Molecule SMILES: CC1OCOC(=O)C=C1
Rotational constants A, B, C (GHz): 3.10373, 1.30739, 1.03666
Dipole moment mu (Debye): 4.9469
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1157.5925
Zero-point vibrational energy (Hartree): 0.136403
Internal energy at 0 K (Hartree): -458.997695
Internal energy at 298.15 K (Hartree): -458.989627
Enthalpy at 298.15 K (Hartree): -458.988683
Free energy at 298.15 K (Hartree): -459.030659
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1707.5410952781
Atomization energy at 298.15 K (kcal/mol): -1717.587514368
Atomization enthalpy at 298.15 K (kcal/mol): -1727.070430376
Atomization free energy at 298.15 K (kcal/mol): -1591.8303182051