Molecule SMILES: COC1=NC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.03446, 1.44254, 0.98381
Dipole moment mu (Debye): 2.8201
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1125.1224
Zero-point vibrational energy (Hartree): 0.101298
Internal energy at 0 K (Hartree): -469.9863
Internal energy at 298.15 K (Hartree): -469.978517
Enthalpy at 298.15 K (Hartree): -469.977573
Free energy at 298.15 K (Hartree): -470.019095
Heat capacity at 298.15 K (cal/mol K): 27.833
Atomization energy at 0 K (kcal/mol): -1391.2539689541
Atomization energy at 298.15 K (kcal/mol): -1398.8123148591
Atomization enthalpy at 298.15 K (kcal/mol): -1406.516242852
Atomization free energy at 298.15 K (kcal/mol): -1294.825288433