Molecule SMILES: CC12NC3C1NC23C=O
Rotational constants A, B, C (GHz): 2.44481, 1.62197, 1.50117
Dipole moment mu (Debye): 1.688
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 980.1393
Zero-point vibrational energy (Hartree): 0.135252
Internal energy at 0 K (Hartree): -417.902102
Internal energy at 298.15 K (Hartree): -417.894132
Enthalpy at 298.15 K (Hartree): -417.893187
Free energy at 298.15 K (Hartree): -417.93468
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1623.356370365
Atomization energy at 298.15 K (kcal/mol): -1633.464285337
Atomization enthalpy at 298.15 K (kcal/mol): -1642.946573836
Atomization free energy at 298.15 K (kcal/mol): -1507.299208324