Molecule SMILES: OC1C2CC2(O)CC1=O
Rotational constants A, B, C (GHz): 2.95908, 1.42893, 1.11925
Dipole moment mu (Debye): 2.5421
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1075.7791
Zero-point vibrational energy (Hartree): 0.13499
Internal energy at 0 K (Hartree): -458.970757
Internal energy at 298.15 K (Hartree): -458.962607
Enthalpy at 298.15 K (Hartree): -458.961663
Free energy at 298.15 K (Hartree): -459.003231
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1690.6372578361
Atomization energy at 298.15 K (kcal/mol): -1700.6322211881
Atomization enthalpy at 298.15 K (kcal/mol): -1710.115137196
Atomization free energy at 298.15 K (kcal/mol): -1574.6190013531