Molecule SMILES: OC1CC=CCOC1=O
Rotational constants A, B, C (GHz): 2.48241, 1.63114, 1.11208
Dipole moment mu (Debye): 3.7745
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1080.2803
Zero-point vibrational energy (Hartree): 0.136934
Internal energy at 0 K (Hartree): -458.996079
Internal energy at 298.15 K (Hartree): -458.988174
Enthalpy at 298.15 K (Hartree): -458.98723
Free energy at 298.15 K (Hartree): -459.02857
Heat capacity at 298.15 K (cal/mol K): 30.266
Atomization energy at 0 K (kcal/mol): -1706.5270407341
Atomization energy at 298.15 K (kcal/mol): -1716.6757437911
Atomization enthalpy at 298.15 K (kcal/mol): -1726.1586597991
Atomization free energy at 298.15 K (kcal/mol): -1590.519451904