Molecule SMILES: CC12CC3C1COCC23
Rotational constants A, B, C (GHz): 2.68039, 1.60875, 1.51528
Dipole moment mu (Debye): 1.3883
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1017.0311
Zero-point vibrational energy (Hartree): 0.184877
Internal energy at 0 K (Hartree): -387.054103
Internal energy at 298.15 K (Hartree): -387.04657
Enthalpy at 298.15 K (Hartree): -387.045625
Free energy at 298.15 K (Hartree): -387.085668
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -2015.6040886481
Atomization energy at 298.15 K (kcal/mol): -2029.5416910471
Atomization enthalpy at 298.15 K (kcal/mol): -2041.395963566
Atomization free energy at 298.15 K (kcal/mol): -1872.7855502841