Molecule SMILES: CC1CC2C3OC3(C)C12
Rotational constants A, B, C (GHz): 2.58401, 1.65559, 1.19537
Dipole moment mu (Debye): 1.9654
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1105.2923
Zero-point vibrational energy (Hartree): 0.182223
Internal energy at 0 K (Hartree): -387.049708
Internal energy at 298.15 K (Hartree): -387.041281
Enthalpy at 298.15 K (Hartree): -387.040337
Free energy at 298.15 K (Hartree): -387.082403
Heat capacity at 298.15 K (cal/mol K): 33.312
Atomization energy at 0 K (kcal/mol): -2012.8461865931
Atomization energy at 298.15 K (kcal/mol): -2026.2227959461
Atomization enthalpy at 298.15 K (kcal/mol): -2038.077695974
Atomization free energy at 298.15 K (kcal/mol): -1870.7367333991