Molecule SMILES: CC12N=CN3C1C2C3=O
Rotational constants A, B, C (GHz): 3.49356, 1.68431, 1.40984
Dipole moment mu (Debye): 3.3924
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 916.878
Zero-point vibrational energy (Hartree): 0.113038
Internal energy at 0 K (Hartree): -416.788043
Internal energy at 298.15 K (Hartree): -416.781138
Enthalpy at 298.15 K (Hartree): -416.780194
Free energy at 298.15 K (Hartree): -416.819107
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -1552.125941248
Atomization energy at 298.15 K (kcal/mol): -1561.125047817
Atomization enthalpy at 298.15 K (kcal/mol): -1569.421971815
Atomization free energy at 298.15 K (kcal/mol): -1448.489692353