Molecule SMILES: C1CC(C1)C(=O)CCO
Rotational constants A, B, C (GHz): 4.43018, 0.71827, 0.6659
Dipole moment mu (Debye): 1.189
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1730.5753
Zero-point vibrational energy (Hartree): 0.181224
Internal energy at 0 K (Hartree): -424.230237
Internal energy at 298.15 K (Hartree): -424.220207
Enthalpy at 298.15 K (Hartree): -424.219263
Free energy at 298.15 K (Hartree): -424.266942
Heat capacity at 298.15 K (cal/mol K): 35.425
Atomization energy at 0 K (kcal/mol): -1989.453906091
Atomization energy at 298.15 K (kcal/mol): -2001.8239910081
Atomization enthalpy at 298.15 K (kcal/mol): -2013.678891036
Atomization free energy at 298.15 K (kcal/mol): -1849.604740315