Molecule SMILES: OC1CCC(O)C=C1
Rotational constants A, B, C (GHz): 3.71535, 1.53388, 1.30596
Dipole moment mu (Debye): 2.0729
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 976.1202
Zero-point vibrational energy (Hartree): 0.15476
Internal energy at 0 K (Hartree): -384.947619
Internal energy at 298.15 K (Hartree): -384.939777
Enthalpy at 298.15 K (Hartree): -384.938833
Free energy at 298.15 K (Hartree): -384.979578
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1716.299238391
Atomization energy at 298.15 K (kcal/mol): -1727.3760272591
Atomization enthalpy at 298.15 K (kcal/mol): -1737.452566781
Atomization free energy at 298.15 K (kcal/mol): -1595.969995078