Molecule SMILES: COC(=O)C(=N)N
Rotational constants A, B, C (GHz): 5.36086, 2.011, 1.47937
Dipole moment mu (Debye): 1.4007
Isotropic polarizability alpha (Bohr^3): 52.91
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 788.6957
Zero-point vibrational energy (Hartree): 0.101296
Internal energy at 0 K (Hartree): -377.805829
Internal energy at 298.15 K (Hartree): -377.798194
Enthalpy at 298.15 K (Hartree): -377.79725
Free energy at 298.15 K (Hartree): -377.837816
Heat capacity at 298.15 K (cal/mol K): 26.354
Atomization energy at 0 K (kcal/mol): -1234.3070654551
Atomization energy at 298.15 K (kcal/mol): -1241.069102439
Atomization enthalpy at 298.15 K (kcal/mol): -1248.181289445
Atomization free energy at 298.15 K (kcal/mol): -1149.248220505