Molecule SMILES: CC1OCC(O)C=C1
Rotational constants A, B, C (GHz): 3.64411, 1.65269, 1.42773
Dipole moment mu (Debye): 1.9411
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 943.6622
Zero-point vibrational energy (Hartree): 0.154329
Internal energy at 0 K (Hartree): -384.945728
Internal energy at 298.15 K (Hartree): -384.937972
Enthalpy at 298.15 K (Hartree): -384.937028
Free energy at 298.15 K (Hartree): -384.977622
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1715.112618872
Atomization energy at 298.15 K (kcal/mol): -1726.243373514
Atomization enthalpy at 298.15 K (kcal/mol): -1736.319913036
Atomization free energy at 298.15 K (kcal/mol): -1594.742587474