Molecule SMILES: NC1C2C3N2C(=N)C13O
Rotational constants A, B, C (GHz): 2.17788, 1.89222, 1.65598
Dipole moment mu (Debye): 0.9931
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 917.3373
Zero-point vibrational energy (Hartree): 0.124997
Internal energy at 0 K (Hartree): -433.994042
Internal energy at 298.15 K (Hartree): -433.986317
Enthalpy at 298.15 K (Hartree): -433.985373
Free energy at 298.15 K (Hartree): -434.025864
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1532.445376481
Atomization energy at 298.15 K (kcal/mol): -1541.817850905
Atomization enthalpy at 298.15 K (kcal/mol): -1550.707770908
Atomization free energy at 298.15 K (kcal/mol): -1422.291191603