Molecule SMILES: C1CC2C1CC1COC21
Rotational constants A, B, C (GHz): 2.69676, 1.7956, 1.47594
Dipole moment mu (Debye): 1.6877
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 989.0769
Zero-point vibrational energy (Hartree): 0.186131
Internal energy at 0 K (Hartree): -387.072956
Internal energy at 298.15 K (Hartree): -387.065805
Enthalpy at 298.15 K (Hartree): -387.06486
Free energy at 298.15 K (Hartree): -387.104535
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -2027.434515825
Atomization energy at 298.15 K (kcal/mol): -2041.6118266621
Atomization enthalpy at 298.15 K (kcal/mol): -2053.466099181
Atomization free energy at 298.15 K (kcal/mol): -1884.6247625871