Molecule SMILES: COC1OCCC=C1
Rotational constants A, B, C (GHz): 4.18685, 1.60968, 1.30883
Dipole moment mu (Debye): 0.5684
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 975.6667
Zero-point vibrational energy (Hartree): 0.154556
Internal energy at 0 K (Hartree): -384.941094
Internal energy at 298.15 K (Hartree): -384.933331
Enthalpy at 298.15 K (Hartree): -384.932387
Free energy at 298.15 K (Hartree): -384.973315
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1712.2047421661
Atomization energy at 298.15 K (kcal/mol): -1723.331104245
Atomization enthalpy at 298.15 K (kcal/mol): -1733.407643767
Atomization free energy at 298.15 K (kcal/mol): -1592.039906211