Molecule SMILES: CC1COCC(=O)C1
Rotational constants A, B, C (GHz): 3.25768, 1.73563, 1.20835
Dipole moment mu (Debye): 2.9288
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1001.5945
Zero-point vibrational energy (Hartree): 0.154035
Internal energy at 0 K (Hartree): -384.967192
Internal energy at 298.15 K (Hartree): -384.959403
Enthalpy at 298.15 K (Hartree): -384.958458
Free energy at 298.15 K (Hartree): -384.999341
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1728.5814720481
Atomization energy at 298.15 K (kcal/mol): -1739.691518893
Atomization enthalpy at 298.15 K (kcal/mol): -1749.767430906
Atomization free energy at 298.15 K (kcal/mol): -1608.371455445