Molecule SMILES: CC12NC3(C=O)C1NC23
Rotational constants A, B, C (GHz): 3.76711, 1.36849, 1.15179
Dipole moment mu (Debye): 1.9741
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1068.2587
Zero-point vibrational energy (Hartree): 0.135232
Internal energy at 0 K (Hartree): -417.901522
Internal energy at 298.15 K (Hartree): -417.893552
Enthalpy at 298.15 K (Hartree): -417.892608
Free energy at 298.15 K (Hartree): -417.934072
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1622.992415145
Atomization energy at 298.15 K (kcal/mol): -1633.100330117
Atomization enthalpy at 298.15 K (kcal/mol): -1642.583246125
Atomization free energy at 298.15 K (kcal/mol): -1506.917682852