Molecule SMILES: C1C23CCC12C1OC1C3
Rotational constants A, B, C (GHz): 3.28836, 1.68558, 1.53939
Dipole moment mu (Debye): 1.8616
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 937.9646
Zero-point vibrational energy (Hartree): 0.161511
Internal energy at 0 K (Hartree): -385.839104
Internal energy at 298.15 K (Hartree): -385.832382
Enthalpy at 298.15 K (Hartree): -385.831438
Free energy at 298.15 K (Hartree): -385.869724
Heat capacity at 298.15 K (cal/mol K): 28.564
Atomization energy at 0 K (kcal/mol): -1881.0329010711
Atomization energy at 298.15 K (kcal/mol): -1893.7023077811
Atomization enthalpy at 298.15 K (kcal/mol): -1904.371215799
Atomization free energy at 298.15 K (kcal/mol): -1750.9923284741