Molecule SMILES: COC(=O)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.6494, 1.30255, 0.88226
Dipole moment mu (Debye): 0.6588
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1266.6317
Zero-point vibrational energy (Hartree): 0.123665
Internal energy at 0 K (Hartree): -471.235339
Internal energy at 298.15 K (Hartree): -471.225787
Enthalpy at 298.15 K (Hartree): -471.224843
Free energy at 298.15 K (Hartree): -471.2714
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1547.1855628911
Atomization energy at 298.15 K (kcal/mol): -1555.410950863
Atomization enthalpy at 298.15 K (kcal/mol): -1564.300870866
Atomization free energy at 298.15 K (kcal/mol): -1439.435364992