Molecule SMILES: NC12C3NC1C3OC2=O
Rotational constants A, B, C (GHz): 2.99564, 1.95471, 1.36969
Dipole moment mu (Debye): 3.8343
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 894.9089
Zero-point vibrational energy (Hartree): 0.114652
Internal energy at 0 K (Hartree): -453.903749
Internal energy at 298.15 K (Hartree): -453.897031
Enthalpy at 298.15 K (Hartree): -453.896087
Free energy at 298.15 K (Hartree): -453.934618
Heat capacity at 298.15 K (cal/mol K): 27.032
Atomization energy at 0 K (kcal/mol): -1488.056644839
Atomization energy at 298.15 K (kcal/mol): -1497.1724680821
Atomization enthalpy at 298.15 K (kcal/mol): -1505.46939208
Atomization free energy at 298.15 K (kcal/mol): -1384.042008017