Molecule SMILES: C1CC12COC2=O
Rotational constants A, B, C (GHz): 4.45115, 2.71468, 1.97068
Dipole moment mu (Debye): 4.2306
Isotropic polarizability alpha (Bohr^3): 54.36
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 652.8882
Zero-point vibrational energy (Hartree): 0.102442
Internal energy at 0 K (Hartree): -344.464151
Internal energy at 298.15 K (Hartree): -344.458132
Enthalpy at 298.15 K (Hartree): -344.457188
Free energy at 298.15 K (Hartree): -344.49402
Heat capacity at 298.15 K (cal/mol K): 22.095
Atomization energy at 0 K (kcal/mol): -1317.452007955
Atomization energy at 298.15 K (kcal/mol): -1325.229354501
Atomization enthalpy at 298.15 K (kcal/mol): -1332.341541507
Atomization free energy at 298.15 K (kcal/mol): -1231.680312781