Molecule SMILES: CC12CCOC3C1CC23
Rotational constants A, B, C (GHz): 2.6411, 1.9334, 1.33455
Dipole moment mu (Debye): 1.3911
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1014.9061
Zero-point vibrational energy (Hartree): 0.185081
Internal energy at 0 K (Hartree): -387.050496
Internal energy at 298.15 K (Hartree): -387.043157
Enthalpy at 298.15 K (Hartree): -387.042213
Free energy at 298.15 K (Hartree): -387.081718
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -2013.3406636851
Atomization energy at 298.15 K (kcal/mol): -2027.4000028301
Atomization enthalpy at 298.15 K (kcal/mol): -2039.254902858
Atomization free energy at 298.15 K (kcal/mol): -1870.3068897341