Molecule SMILES: C1C2CC11CCOC1C2
Rotational constants A, B, C (GHz): 3.09497, 1.72884, 1.417
Dipole moment mu (Debye): 1.4414
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 991.3514
Zero-point vibrational energy (Hartree): 0.186691
Internal energy at 0 K (Hartree): -387.080482
Internal energy at 298.15 K (Hartree): -387.073551
Enthalpy at 298.15 K (Hartree): -387.072607
Free energy at 298.15 K (Hartree): -387.111715
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -2032.1571485591
Atomization energy at 298.15 K (kcal/mol): -2046.4725113761
Atomization enthalpy at 298.15 K (kcal/mol): -2058.327411404
Atomization free energy at 298.15 K (kcal/mol): -1889.1302772071