Molecule SMILES: CCC(=O)C1OCC1C
Rotational constants A, B, C (GHz): 2.86088, 1.09601, 0.96157
Dipole moment mu (Debye): 3.4212
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1347.7289
Zero-point vibrational energy (Hartree): 0.180216
Internal energy at 0 K (Hartree): -424.229011
Internal energy at 298.15 K (Hartree): -424.218888
Enthalpy at 298.15 K (Hartree): -424.217944
Free energy at 298.15 K (Hartree): -424.265317
Heat capacity at 298.15 K (cal/mol K): 35.732
Atomization energy at 0 K (kcal/mol): -1988.6845800571
Atomization energy at 298.15 K (kcal/mol): -2000.996306637
Atomization enthalpy at 298.15 K (kcal/mol): -2012.851206665
Atomization free energy at 298.15 K (kcal/mol): -1848.58503819