Molecule SMILES: C1C2CC1C1(COC1)C2
Rotational constants A, B, C (GHz): 3.5682, 1.32959, 1.28903
Dipole moment mu (Debye): 2.0731
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1079.4851
Zero-point vibrational energy (Hartree): 0.185324
Internal energy at 0 K (Hartree): -387.058465
Internal energy at 298.15 K (Hartree): -387.051142
Enthalpy at 298.15 K (Hartree): -387.050198
Free energy at 298.15 K (Hartree): -387.090415
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -2018.3412829061
Atomization energy at 298.15 K (kcal/mol): -2032.4106621951
Atomization enthalpy at 298.15 K (kcal/mol): -2044.265562223
Atomization free energy at 298.15 K (kcal/mol): -1875.7643355071