Molecule SMILES: C1C2C3CC4C2OC4C13
Rotational constants A, B, C (GHz): 2.60419, 2.52545, 1.94806
Dipole moment mu (Debye): 1.7357
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 813.6333
Zero-point vibrational energy (Hartree): 0.164509
Internal energy at 0 K (Hartree): -385.866284
Internal energy at 298.15 K (Hartree): -385.860837
Enthalpy at 298.15 K (Hartree): -385.859892
Free energy at 298.15 K (Hartree): -385.895658
Heat capacity at 298.15 K (cal/mol K): 25.171
Atomization energy at 0 K (kcal/mol): -1898.0885956911
Atomization energy at 298.15 K (kcal/mol): -1911.5580763761
Atomization enthalpy at 298.15 K (kcal/mol): -1922.226356885
Atomization free energy at 298.15 K (kcal/mol): -1767.2661468801