Molecule SMILES: CC(CO)C1CCC1=O
Rotational constants A, B, C (GHz): 2.63411, 1.09486, 0.81652
Dipole moment mu (Debye): 1.902
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1422.9053
Zero-point vibrational energy (Hartree): 0.18049
Internal energy at 0 K (Hartree): -424.234691
Internal energy at 298.15 K (Hartree): -424.224653
Enthalpy at 298.15 K (Hartree): -424.223708
Free energy at 298.15 K (Hartree): -424.270047
Heat capacity at 298.15 K (cal/mol K): 36.466
Atomization energy at 0 K (kcal/mol): -1992.2488311771
Atomization energy at 298.15 K (kcal/mol): -2004.613896022
Atomization enthalpy at 298.15 K (kcal/mol): -2016.468168541
Atomization free energy at 298.15 K (kcal/mol): -1851.55315576