Molecule SMILES: CC1C2CC1C21COC1
Rotational constants A, B, C (GHz): 3.9546, 1.18752, 1.04318
Dipole moment mu (Debye): 2.0484
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1214.4927
Zero-point vibrational energy (Hartree): 0.18311
Internal energy at 0 K (Hartree): -387.01462
Internal energy at 298.15 K (Hartree): -387.006483
Enthalpy at 298.15 K (Hartree): -387.005539
Free energy at 298.15 K (Hartree): -387.047289
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1990.828150801
Atomization energy at 298.15 K (kcal/mol): -2004.3867377641
Atomization enthalpy at 298.15 K (kcal/mol): -2016.241637792
Atomization free energy at 298.15 K (kcal/mol): -1848.7023823731