Molecule SMILES: CC1C2OC2C2(C)CC12
Rotational constants A, B, C (GHz): 2.78304, 1.56543, 1.27146
Dipole moment mu (Debye): 1.8345
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1093.2614
Zero-point vibrational energy (Hartree): 0.182857
Internal energy at 0 K (Hartree): -387.076504
Internal energy at 298.15 K (Hartree): -387.068191
Enthalpy at 298.15 K (Hartree): -387.067247
Free energy at 298.15 K (Hartree): -387.108768
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -2029.6609177571
Atomization energy at 298.15 K (kcal/mol): -2043.109063136
Atomization enthalpy at 298.15 K (kcal/mol): -2054.963963164
Atomization free energy at 298.15 K (kcal/mol): -1887.281008184