Molecule SMILES: OC12C3CC1C3OC2=O
Rotational constants A, B, C (GHz): 3.01732, 1.96323, 1.38738
Dipole moment mu (Debye): 3.0814
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 890.4731
Zero-point vibrational energy (Hartree): 0.113855
Internal energy at 0 K (Hartree): -457.753406
Internal energy at 298.15 K (Hartree): -457.746811
Enthalpy at 298.15 K (Hartree): -457.745867
Free energy at 298.15 K (Hartree): -457.78415
Heat capacity at 298.15 K (cal/mol K): 26.602
Atomization energy at 0 K (kcal/mol): -1554.5901690911
Atomization energy at 298.15 K (kcal/mol): -1563.78380345
Atomization enthalpy at 298.15 K (kcal/mol): -1572.080727448
Atomization free energy at 298.15 K (kcal/mol): -1450.85728381