Molecule SMILES: COC1CC(O)C11CN1
Rotational constants A, B, C (GHz): 2.49435, 1.28501, 0.97506
Dipole moment mu (Debye): 3.0977
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1266.6274
Zero-point vibrational energy (Hartree): 0.169892
Internal energy at 0 K (Hartree): -440.228086
Internal energy at 298.15 K (Hartree): -440.218737
Enthalpy at 298.15 K (Hartree): -440.217793
Free energy at 298.15 K (Hartree): -440.262395
Heat capacity at 298.15 K (cal/mol K): 34.692
Atomization energy at 0 K (kcal/mol): -1839.4999628881
Atomization energy at 298.15 K (kcal/mol): -1851.408201181
Atomization enthalpy at 298.15 K (kcal/mol): -1862.670105204
Atomization free energy at 298.15 K (kcal/mol): -1704.524659515