Molecule SMILES: O=CC12CC3NC1C3N2
Rotational constants A, B, C (GHz): 3.22101, 1.55411, 1.3916
Dipole moment mu (Debye): 2.3061
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 959.0345
Zero-point vibrational energy (Hartree): 0.138371
Internal energy at 0 K (Hartree): -417.955032
Internal energy at 298.15 K (Hartree): -417.948221
Enthalpy at 298.15 K (Hartree): -417.947277
Free energy at 298.15 K (Hartree): -417.986403
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1656.5704217351
Atomization energy at 298.15 K (kcal/mol): -1667.405619638
Atomization enthalpy at 298.15 K (kcal/mol): -1676.888535646
Atomization free energy at 298.15 K (kcal/mol): -1539.7558563311