Molecule SMILES: C1OC11CC2CN2C1
Rotational constants A, B, C (GHz): 4.56098, 1.74508, 1.6141
Dipole moment mu (Debye): 2.0196
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 840.4561
Zero-point vibrational energy (Hartree): 0.143778
Internal energy at 0 K (Hartree): -363.820129
Internal energy at 298.15 K (Hartree): -363.813598
Enthalpy at 298.15 K (Hartree): -363.812654
Free energy at 298.15 K (Hartree): -363.850679
Heat capacity at 298.15 K (cal/mol K): 26.064
Atomization energy at 0 K (kcal/mol): -1624.3697974001
Atomization energy at 298.15 K (kcal/mol): -1635.380697823
Atomization enthalpy at 298.15 K (kcal/mol): -1644.86424134
Atomization free energy at 298.15 K (kcal/mol): -1509.789791545