Molecule SMILES: CC12OC3C4CC1C4C23
Rotational constants A, B, C (GHz): 3.03333, 1.92612, 1.78187
Dipole moment mu (Debye): 1.4905
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 881.5925
Zero-point vibrational energy (Hartree): 0.160844
Internal energy at 0 K (Hartree): -385.824986
Internal energy at 298.15 K (Hartree): -385.818428
Enthalpy at 298.15 K (Hartree): -385.817484
Free energy at 298.15 K (Hartree): -385.855384
Heat capacity at 298.15 K (cal/mol K): 28.224
Atomization energy at 0 K (kcal/mol): -1872.1737290091
Atomization energy at 298.15 K (kcal/mol): -1884.946047195
Atomization enthalpy at 298.15 K (kcal/mol): -1895.614955213
Atomization free energy at 298.15 K (kcal/mol): -1741.993849414