Molecule SMILES: COC1CC2CN2C1C
Rotational constants A, B, C (GHz): 2.33594, 1.55863, 1.19381
Dipole moment mu (Debye): 2.2506
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1156.6729
Zero-point vibrational energy (Hartree): 0.194856
Internal energy at 0 K (Hartree): -404.325165
Internal energy at 298.15 K (Hartree): -404.316248
Enthalpy at 298.15 K (Hartree): -404.315304
Free energy at 298.15 K (Hartree): -404.358421
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -2036.7511419481
Atomization energy at 298.15 K (kcal/mol): -2050.7081971261
Atomization enthalpy at 298.15 K (kcal/mol): -2063.156093159
Atomization free energy at 298.15 K (kcal/mol): -1888.0001334981