Molecule SMILES: CCC(=O)C1(CC1)CO
Rotational constants A, B, C (GHz): 2.15598, 1.31514, 0.93452
Dipole moment mu (Debye): 2.0431
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1333.8942
Zero-point vibrational energy (Hartree): 0.180534
Internal energy at 0 K (Hartree): -424.236485
Internal energy at 298.15 K (Hartree): -424.226374
Enthalpy at 298.15 K (Hartree): -424.225429
Free energy at 298.15 K (Hartree): -424.271806
Heat capacity at 298.15 K (cal/mol K): 37.114
Atomization energy at 0 K (kcal/mol): -1993.3745823231
Atomization energy at 298.15 K (kcal/mol): -2005.6938390111
Atomization enthalpy at 298.15 K (kcal/mol): -2017.54811153
Atomization free energy at 298.15 K (kcal/mol): -1852.6569440911