Molecule SMILES: CC1OC(=O)C=C1
Rotational constants A, B, C (GHz): 5.74301, 2.32582, 1.80698
Dipole moment mu (Debye): 4.7487
Isotropic polarizability alpha (Bohr^3): 56.1
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 686.7138
Zero-point vibrational energy (Hartree): 0.102419
Internal energy at 0 K (Hartree): -344.508729
Internal energy at 298.15 K (Hartree): -344.502645
Enthalpy at 298.15 K (Hartree): -344.501701
Free energy at 298.15 K (Hartree): -344.538606
Heat capacity at 298.15 K (cal/mol K): 22.441
Atomization energy at 0 K (kcal/mol): -1345.4251041571
Atomization energy at 298.15 K (kcal/mol): -1353.161662618
Atomization enthalpy at 298.15 K (kcal/mol): -1360.273849624
Atomization free energy at 298.15 K (kcal/mol): -1259.658429055