Molecule SMILES: C(=N)Nc1noc(=O)o1
Rotational constants A, B, C (GHz): 5.95911, 0.9954, 0.85293
Dipole moment mu (Debye): 6.3272
Isotropic polarizability alpha (Bohr^3): 60.37
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1229.1122
Zero-point vibrational energy (Hartree): 0.077639
Internal energy at 0 K (Hartree): -505.951603
Internal energy at 298.15 K (Hartree): -505.944084
Enthalpy at 298.15 K (Hartree): -505.943139
Free energy at 298.15 K (Hartree): -505.984369
Heat capacity at 298.15 K (cal/mol K): 26.529
Atomization energy at 0 K (kcal/mol): -1233.148056332
Atomization energy at 298.15 K (kcal/mol): -1239.094331616
Atomization enthalpy at 298.15 K (kcal/mol): -1245.61164009
Atomization free energy at 298.15 K (kcal/mol): -1149.81611615