Molecule SMILES: OC1=NOC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.2551, 1.52906, 1.04036
Dipole moment mu (Debye): 2.6013
Isotropic polarizability alpha (Bohr^3): 57.52
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1011.3743
Zero-point vibrational energy (Hartree): 0.065046
Internal energy at 0 K (Hartree): -525.820618
Internal energy at 298.15 K (Hartree): -525.813461
Enthalpy at 298.15 K (Hartree): -525.812517
Free energy at 298.15 K (Hartree): -525.852896
Heat capacity at 298.15 K (cal/mol K): 25.976
Atomization energy at 0 K (kcal/mol): -1163.224728462
Atomization energy at 298.15 K (kcal/mol): -1168.50960926
Atomization enthalpy at 298.15 K (kcal/mol): -1174.434549238
Atomization free energy at 298.15 K (kcal/mol): -1086.324128021