Molecule SMILES: OC1CCC1(O)CC=O
Rotational constants A, B, C (GHz): 3.14198, 1.00197, 0.91914
Dipole moment mu (Debye): 2.5498
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1318.8309
Zero-point vibrational energy (Hartree): 0.156396
Internal energy at 0 K (Hartree): -460.157212
Internal energy at 298.15 K (Hartree): -460.14745
Enthalpy at 298.15 K (Hartree): -460.146506
Free energy at 298.15 K (Hartree): -460.192767
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1807.2968285171
Atomization energy at 298.15 K (kcal/mol): -1818.0573528491
Atomization enthalpy at 298.15 K (kcal/mol): -1828.726260867
Atomization free energy at 298.15 K (kcal/mol): -1679.8409654911