Molecule SMILES: CN1C2C3OCC3C12C
Rotational constants A, B, C (GHz): 2.49888, 1.71726, 1.40555
Dipole moment mu (Debye): 1.6677
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1029.7223
Zero-point vibrational energy (Hartree): 0.170421
Internal energy at 0 K (Hartree): -403.060672
Internal energy at 298.15 K (Hartree): -403.05237
Enthalpy at 298.15 K (Hartree): -403.051425
Free energy at 298.15 K (Hartree): -403.092971
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1871.122023925
Atomization energy at 298.15 K (kcal/mol): -1883.68789165
Atomization enthalpy at 298.15 K (kcal/mol): -1894.949168164
Atomization free energy at 298.15 K (kcal/mol): -1735.141451134