Molecule SMILES: CC12NC1C1(C)COC21
Rotational constants A, B, C (GHz): 2.67559, 1.5528, 1.36209
Dipole moment mu (Debye): 3.0684
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1065.6513
Zero-point vibrational energy (Hartree): 0.170404
Internal energy at 0 K (Hartree): -403.078123
Internal energy at 298.15 K (Hartree): -403.0698
Enthalpy at 298.15 K (Hartree): -403.068856
Free energy at 298.15 K (Hartree): -403.110386
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1882.072683484
Atomization energy at 298.15 K (kcal/mol): -1894.62537352
Atomization enthalpy at 298.15 K (kcal/mol): -1905.887277543
Atomization free energy at 298.15 K (kcal/mol): -1746.069520369