Molecule SMILES: CC12C3C4OC1C2(C)C34
Rotational constants A, B, C (GHz): 2.39024, 1.93796, 1.58061
Dipole moment mu (Debye): 1.4771
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 963.4212
Zero-point vibrational energy (Hartree): 0.159221
Internal energy at 0 K (Hartree): -385.843569
Internal energy at 298.15 K (Hartree): -385.835864
Enthalpy at 298.15 K (Hartree): -385.834919
Free energy at 298.15 K (Hartree): -385.875314
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1883.8347287561
Atomization energy at 298.15 K (kcal/mol): -1895.8872941191
Atomization enthalpy at 298.15 K (kcal/mol): -1906.555574628
Atomization free energy at 298.15 K (kcal/mol): -1754.500103784