Molecule SMILES: OC12C3CC1CCC23
Rotational constants A, B, C (GHz): 3.1278, 2.21199, 2.04853
Dipole moment mu (Debye): 1.3291
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 783.9764
Zero-point vibrational energy (Hartree): 0.156043
Internal energy at 0 K (Hartree): -347.782091
Internal energy at 298.15 K (Hartree): -347.775503
Enthalpy at 298.15 K (Hartree): -347.774559
Free energy at 298.15 K (Hartree): -347.812299
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1749.104781402
Atomization energy at 298.15 K (kcal/mol): -1760.9690940651
Atomization enthalpy at 298.15 K (kcal/mol): -1771.045633587
Atomization free energy at 298.15 K (kcal/mol): -1627.932793502