Molecule SMILES: OC12CC3C1C1CC2N31
Rotational constants A, B, C (GHz): 2.74662, 2.28477, 1.70309
Dipole moment mu (Debye): 1.1264
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 846.4092
Zero-point vibrational energy (Hartree): 0.150177
Internal energy at 0 K (Hartree): -401.879726
Internal energy at 298.15 K (Hartree): -401.873344
Enthalpy at 298.15 K (Hartree): -401.8724
Free energy at 298.15 K (Hartree): -401.909965
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1757.9194003251
Atomization energy at 298.15 K (kcal/mol): -1769.912979842
Atomization enthalpy at 298.15 K (kcal/mol): -1779.988891855
Atomization free energy at 298.15 K (kcal/mol): -1634.017120766