Molecule SMILES: CC12CNC1=NCCO2
Rotational constants A, B, C (GHz): 2.52485, 1.78383, 1.4012
Dipole moment mu (Debye): 1.2751
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1001.6775
Zero-point vibrational energy (Hartree): 0.161078
Internal energy at 0 K (Hartree): -419.194047
Internal energy at 298.15 K (Hartree): -419.186123
Enthalpy at 298.15 K (Hartree): -419.185179
Free energy at 298.15 K (Hartree): -419.226139
Heat capacity at 298.15 K (cal/mol K): 31.161
Atomization energy at 0 K (kcal/mol): -1806.211865456
Atomization energy at 298.15 K (kcal/mol): -1818.12575133
Atomization enthalpy at 298.15 K (kcal/mol): -1828.794659348
Atomization free energy at 298.15 K (kcal/mol): -1676.478772269