Molecule SMILES: CC12C3OC(C13)C21CC1
Rotational constants A, B, C (GHz): 2.47523, 1.92842, 1.39118
Dipole moment mu (Debye): 1.8512
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 993.4389
Zero-point vibrational energy (Hartree): 0.158668
Internal energy at 0 K (Hartree): -385.804335
Internal energy at 298.15 K (Hartree): -385.796645
Enthalpy at 298.15 K (Hartree): -385.795701
Free energy at 298.15 K (Hartree): -385.836056
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1859.21504065
Atomization energy at 298.15 K (kcal/mol): -1871.277018648
Atomization enthalpy at 298.15 K (kcal/mol): -1881.945926666
Atomization free energy at 298.15 K (kcal/mol): -1729.865355462