Molecule SMILES: CN1CC11C=CC2OC12
Rotational constants A, B, C (GHz): 3.35041, 1.36543, 1.26142
Dipole moment mu (Debye): 2.5986
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1067.6846
Zero-point vibrational energy (Hartree): 0.147738
Internal energy at 0 K (Hartree): -401.895234
Internal energy at 298.15 K (Hartree): -401.887594
Enthalpy at 298.15 K (Hartree): -401.886649
Free energy at 298.15 K (Hartree): -401.927147
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1767.6508098971
Atomization energy at 298.15 K (kcal/mol): -1778.854983092
Atomization enthalpy at 298.15 K (kcal/mol): -1788.930267596
Atomization free energy at 298.15 K (kcal/mol): -1644.798980404