Molecule SMILES: CC12NC3C1N(C=O)C23
Rotational constants A, B, C (GHz): 3.27917, 1.43232, 1.18628
Dipole moment mu (Debye): 2.6687
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1051.7019
Zero-point vibrational energy (Hartree): 0.135484
Internal energy at 0 K (Hartree): -417.917561
Internal energy at 298.15 K (Hartree): -417.90986
Enthalpy at 298.15 K (Hartree): -417.908915
Free energy at 298.15 K (Hartree): -417.949865
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1633.057031996
Atomization energy at 298.15 K (kcal/mol): -1643.333746889
Atomization enthalpy at 298.15 K (kcal/mol): -1652.816035388
Atomization free energy at 298.15 K (kcal/mol): -1516.827932489