Molecule SMILES: CC12CC3OC(C1)C3C2
Rotational constants A, B, C (GHz): 3.06375, 1.6469, 1.6138
Dipole moment mu (Debye): 1.7608
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 965.7668
Zero-point vibrational energy (Hartree): 0.185762
Internal energy at 0 K (Hartree): -387.10582
Internal energy at 298.15 K (Hartree): -387.098912
Enthalpy at 298.15 K (Hartree): -387.097968
Free energy at 298.15 K (Hartree): -387.136491
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -2048.056971601
Atomization energy at 298.15 K (kcal/mol): -2062.386767125
Atomization enthalpy at 298.15 K (kcal/mol): -2074.241667153
Atomization free energy at 298.15 K (kcal/mol): -1904.677440191