Molecule SMILES: COC(=O)C(=N)NC=N
Rotational constants A, B, C (GHz): 4.80991, 0.88346, 0.7499
Dipole moment mu (Debye): 2.6488
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1461.0364
Zero-point vibrational energy (Hartree): 0.124413
Internal energy at 0 K (Hartree): -471.241494
Internal energy at 298.15 K (Hartree): -471.232206
Enthalpy at 298.15 K (Hartree): -471.231262
Free energy at 298.15 K (Hartree): -471.276297
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1551.047880786
Atomization energy at 298.15 K (kcal/mol): -1559.438931134
Atomization enthalpy at 298.15 K (kcal/mol): -1568.3288511371
Atomization free energy at 298.15 K (kcal/mol): -1442.508276565