Molecule SMILES: CC12C3NC1C3NC2=O
Rotational constants A, B, C (GHz): 2.88541, 1.91831, 1.33676
Dipole moment mu (Debye): 3.6269
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 943.5628
Zero-point vibrational energy (Hartree): 0.137674
Internal energy at 0 K (Hartree): -417.975959
Internal energy at 298.15 K (Hartree): -417.968776
Enthalpy at 298.15 K (Hartree): -417.967832
Free energy at 298.15 K (Hartree): -418.007206
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1669.702302578
Atomization energy at 298.15 K (kcal/mol): -1680.304067133
Atomization enthalpy at 298.15 K (kcal/mol): -1689.786983141
Atomization free energy at 298.15 K (kcal/mol): -1552.809926058