Molecule SMILES: CC1C2COC3(CC3)C12
Rotational constants A, B, C (GHz): 2.71465, 1.51707, 1.34414
Dipole moment mu (Debye): 1.3875
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1080.8789
Zero-point vibrational energy (Hartree): 0.183314
Internal energy at 0 K (Hartree): -387.070486
Internal energy at 298.15 K (Hartree): -387.062287
Enthalpy at 298.15 K (Hartree): -387.061343
Free energy at 298.15 K (Hartree): -387.1029
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -2025.8845685951
Atomization energy at 298.15 K (kcal/mol): -2039.4042500001
Atomization enthalpy at 298.15 K (kcal/mol): -2051.259150028
Atomization free energy at 298.15 K (kcal/mol): -1883.598785372