Molecule SMILES: CCC(O)C1OCC=C1
Rotational constants A, B, C (GHz): 3.33924, 1.00973, 0.83621
Dipole moment mu (Debye): 0.9811
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1432.5012
Zero-point vibrational energy (Hartree): 0.181435
Internal energy at 0 K (Hartree): -424.230129
Internal energy at 298.15 K (Hartree): -424.220526
Enthalpy at 298.15 K (Hartree): -424.219582
Free energy at 298.15 K (Hartree): -424.264963
Heat capacity at 298.15 K (cal/mol K): 35.31
Atomization energy at 0 K (kcal/mol): -1989.386135119
Atomization energy at 298.15 K (kcal/mol): -2002.024166379
Atomization enthalpy at 298.15 K (kcal/mol): -2013.879066407
Atomization free energy at 298.15 K (kcal/mol): -1848.362900004