Molecule SMILES: OC1C2CC3NC3C12
Rotational constants A, B, C (GHz): 3.26697, 2.31116, 2.03215
Dipole moment mu (Debye): 3.5316
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 752.6425
Zero-point vibrational energy (Hartree): 0.1452
Internal energy at 0 K (Hartree): -363.825146
Internal energy at 298.15 K (Hartree): -363.819014
Enthalpy at 298.15 K (Hartree): -363.81807
Free energy at 298.15 K (Hartree): -363.855075
Heat capacity at 298.15 K (cal/mol K): 25.647
Atomization energy at 0 K (kcal/mol): -1627.5180100531
Atomization energy at 298.15 K (kcal/mol): -1638.7792865671
Atomization enthalpy at 298.15 K (kcal/mol): -1648.262830084
Atomization free energy at 298.15 K (kcal/mol): -1512.548321109