Molecule SMILES: CC1C2CC1C1(C)OC21
Rotational constants A, B, C (GHz): 3.24067, 1.39842, 1.32626
Dipole moment mu (Debye): 1.7459
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1091.6431
Zero-point vibrational energy (Hartree): 0.18325
Internal energy at 0 K (Hartree): -387.053555
Internal energy at 298.15 K (Hartree): -387.04561
Enthalpy at 298.15 K (Hartree): -387.044666
Free energy at 298.15 K (Hartree): -387.085345
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -2015.2602137161
Atomization energy at 298.15 K (kcal/mol): -2028.9392824071
Atomization enthalpy at 298.15 K (kcal/mol): -2040.794182435
Atomization free energy at 298.15 K (kcal/mol): -1872.5828648771