Molecule SMILES: CC12CC3COC1C23C
Rotational constants A, B, C (GHz): 2.34448, 1.72109, 1.46017
Dipole moment mu (Debye): 1.7046
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1047.5744
Zero-point vibrational energy (Hartree): 0.183003
Internal energy at 0 K (Hartree): -387.074089
Internal energy at 298.15 K (Hartree): -387.065731
Enthalpy at 298.15 K (Hartree): -387.064787
Free energy at 298.15 K (Hartree): -387.106412
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -2028.1454835221
Atomization energy at 298.15 K (kcal/mol): -2041.5653909961
Atomization enthalpy at 298.15 K (kcal/mol): -2053.420291024
Atomization free energy at 298.15 K (kcal/mol): -1885.80259698