Molecule SMILES: CCC(C)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.57351, 1.00822, 0.9248
Dipole moment mu (Debye): 1.871
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1415.416
Zero-point vibrational energy (Hartree): 0.17983
Internal energy at 0 K (Hartree): -424.225956
Internal energy at 298.15 K (Hartree): -424.215639
Enthalpy at 298.15 K (Hartree): -424.214694
Free energy at 298.15 K (Hartree): -424.26209
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -1986.7675400621
Atomization energy at 298.15 K (kcal/mol): -1998.9575298961
Atomization enthalpy at 298.15 K (kcal/mol): -2010.8118024151
Atomization free energy at 298.15 K (kcal/mol): -1846.5600666471