Molecule SMILES: COCC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 6.20346, 0.80147, 0.71617
Dipole moment mu (Debye): 3.5259
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1542.9899
Zero-point vibrational energy (Hartree): 0.135168
Internal energy at 0 K (Hartree): -455.152542
Internal energy at 298.15 K (Hartree): -455.143296
Enthalpy at 298.15 K (Hartree): -455.142351
Free energy at 298.15 K (Hartree): -455.18772
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1643.833871562
Atomization energy at 298.15 K (kcal/mol): -1653.140457541
Atomization enthalpy at 298.15 K (kcal/mol): -1662.62274604
Atomization free energy at 298.15 K (kcal/mol): -1529.1522092491