Molecule SMILES: C1C2CC3CC12COC3
Rotational constants A, B, C (GHz): 2.5414, 1.99566, 1.56892
Dipole moment mu (Debye): 1.1658
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 950.791
Zero-point vibrational energy (Hartree): 0.186637
Internal energy at 0 K (Hartree): -387.071127
Internal energy at 298.15 K (Hartree): -387.064267
Enthalpy at 298.15 K (Hartree): -387.063323
Free energy at 298.15 K (Hartree): -387.101804
Heat capacity at 298.15 K (cal/mol K): 29.563
Atomization energy at 0 K (kcal/mol): -2026.2868018641
Atomization energy at 298.15 K (kcal/mol): -2040.6467178201
Atomization enthalpy at 298.15 K (kcal/mol): -2052.501617848
Atomization free energy at 298.15 K (kcal/mol): -1882.9110355081