Molecule SMILES: CC1C2CC11COC1C2
Rotational constants A, B, C (GHz): 2.49535, 1.81484, 1.41921
Dipole moment mu (Debye): 1.817
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1017.9925
Zero-point vibrational energy (Hartree): 0.184758
Internal energy at 0 K (Hartree): -387.025862
Internal energy at 298.15 K (Hartree): -387.018454
Enthalpy at 298.15 K (Hartree): -387.01751
Free energy at 298.15 K (Hartree): -387.057186
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1997.8826069791
Atomization energy at 298.15 K (kcal/mol): -2011.8986480031
Atomization enthalpy at 298.15 K (kcal/mol): -2023.753548031
Atomization free energy at 298.15 K (kcal/mol): -1854.9128389461