Molecule SMILES: OC12CCC3C1C2C3=O
Rotational constants A, B, C (GHz): 2.90416, 1.63555, 1.32194
Dipole moment mu (Debye): 2.7894
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 980.638
Zero-point vibrational energy (Hartree): 0.136783
Internal energy at 0 K (Hartree): -421.825734
Internal energy at 298.15 K (Hartree): -421.81845
Enthalpy at 298.15 K (Hartree): -421.817506
Free energy at 298.15 K (Hartree): -421.857194
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1736.3098728921
Atomization energy at 298.15 K (kcal/mol): -1746.848886547
Atomization enthalpy at 298.15 K (kcal/mol): -1756.331802555
Atomization free energy at 298.15 K (kcal/mol): -1619.911345955