Molecule SMILES: OC1CCC(C1)C=O
Rotational constants A, B, C (GHz): 4.86759, 1.16253, 1.00152
Dipole moment mu (Debye): 3.5326
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1144.161
Zero-point vibrational energy (Hartree): 0.153767
Internal energy at 0 K (Hartree): -384.961468
Internal energy at 298.15 K (Hartree): -384.953292
Enthalpy at 298.15 K (Hartree): -384.952348
Free energy at 298.15 K (Hartree): -384.995285
Heat capacity at 298.15 K (cal/mol K): 29.733
Atomization energy at 0 K (kcal/mol): -1724.9896105321
Atomization energy at 298.15 K (kcal/mol): -1735.8568113941
Atomization enthalpy at 298.15 K (kcal/mol): -1745.933350916
Atomization free energy at 298.15 K (kcal/mol): -1605.826278941