Molecule SMILES: C1C2OC3CCC3C12
Rotational constants A, B, C (GHz): 3.63845, 2.28111, 1.87792
Dipole moment mu (Debye): 1.3869
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 779.0647
Zero-point vibrational energy (Hartree): 0.156286
Internal energy at 0 K (Hartree): -347.7786
Internal energy at 298.15 K (Hartree): -347.772348
Enthalpy at 298.15 K (Hartree): -347.771404
Free energy at 298.15 K (Hartree): -347.80877
Heat capacity at 298.15 K (cal/mol K): 25.811
Atomization energy at 0 K (kcal/mol): -1746.914147483
Atomization energy at 298.15 K (kcal/mol): -1758.98930317
Atomization enthalpy at 298.15 K (kcal/mol): -1769.065842692
Atomization free energy at 298.15 K (kcal/mol): -1625.718314241