Molecule SMILES: OC12CC1C(=O)CC2
Rotational constants A, B, C (GHz): 3.85775, 1.7523, 1.4929
Dipole moment mu (Debye): 4.0152
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 865.8711
Zero-point vibrational energy (Hartree): 0.130698
Internal energy at 0 K (Hartree): -383.758635
Internal energy at 298.15 K (Hartree): -383.75151
Enthalpy at 298.15 K (Hartree): -383.750566
Free energy at 298.15 K (Hartree): -383.789724
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1598.0526974491
Atomization energy at 298.15 K (kcal/mol): -1607.8023047821
Atomization enthalpy at 298.15 K (kcal/mol): -1616.692852294
Atomization free energy at 298.15 K (kcal/mol): -1490.5484830781