Molecule SMILES: COC=NCCNC=O
Rotational constants A, B, C (GHz): 2.07759, 1.16069, 0.80171
Dipole moment mu (Debye): 2.5193
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1435.5459
Zero-point vibrational energy (Hartree): 0.158199
Internal energy at 0 K (Hartree): -456.356935
Internal energy at 298.15 K (Hartree): -456.346691
Enthalpy at 298.15 K (Hartree): -456.345747
Free energy at 298.15 K (Hartree): -456.39322
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -1771.7496986851
Atomization energy at 298.15 K (kcal/mol): -1782.20713617
Atomization enthalpy at 298.15 K (kcal/mol): -1792.876044188
Atomization free energy at 298.15 K (kcal/mol): -1644.391727063