Molecule SMILES: C1CC11CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.56065, 1.56564, 1.41792
Dipole moment mu (Debye): 1.675
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 978.6177
Zero-point vibrational energy (Hartree): 0.161248
Internal energy at 0 K (Hartree): -385.839546
Internal energy at 298.15 K (Hartree): -385.832736
Enthalpy at 298.15 K (Hartree): -385.831791
Free energy at 298.15 K (Hartree): -385.870531
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1881.310260049
Atomization energy at 298.15 K (kcal/mol): -1893.9244459671
Atomization enthalpy at 298.15 K (kcal/mol): -1904.592726476
Atomization free energy at 298.15 K (kcal/mol): -1751.4987282371