Molecule SMILES: CC12CC3C4OC1C2C34
Rotational constants A, B, C (GHz): 3.18292, 1.82816, 1.6042
Dipole moment mu (Debye): 1.3544
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 916.3513
Zero-point vibrational energy (Hartree): 0.16195
Internal energy at 0 K (Hartree): -385.884262
Internal energy at 298.15 K (Hartree): -385.87759
Enthalpy at 298.15 K (Hartree): -385.876646
Free energy at 298.15 K (Hartree): -385.914824
Heat capacity at 298.15 K (cal/mol K): 28.366
Atomization energy at 0 K (kcal/mol): -1909.369952493
Atomization energy at 298.15 K (kcal/mol): -1922.0707346531
Atomization enthalpy at 298.15 K (kcal/mol): -1932.739642671
Atomization free energy at 298.15 K (kcal/mol): -1779.2929843741