Molecule SMILES: C1C2CC1C1OC1CC2
Rotational constants A, B, C (GHz): 2.41741, 1.94311, 1.46786
Dipole moment mu (Debye): 1.7412
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 987.9703
Zero-point vibrational energy (Hartree): 0.186266
Internal energy at 0 K (Hartree): -387.070495
Internal energy at 298.15 K (Hartree): -387.063381
Enthalpy at 298.15 K (Hartree): -387.062437
Free energy at 298.15 K (Hartree): -387.101619
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -2025.890216176
Atomization energy at 298.15 K (kcal/mol): -2040.0907448461
Atomization enthalpy at 298.15 K (kcal/mol): -2051.945644874
Atomization free energy at 298.15 K (kcal/mol): -1882.7949463431