Molecule SMILES: COC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 5.59051, 1.17801, 0.98087
Dipole moment mu (Debye): 1.6403
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1143.3589
Zero-point vibrational energy (Hartree): 0.119272
Internal energy at 0 K (Hartree): -433.176489
Internal energy at 298.15 K (Hartree): -433.167902
Enthalpy at 298.15 K (Hartree): -433.166957
Free energy at 298.15 K (Hartree): -433.209991
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1414.104709189
Atomization energy at 298.15 K (kcal/mol): -1422.0464630931
Atomization enthalpy at 298.15 K (kcal/mol): -1430.3433870911
Atomization free energy at 298.15 K (kcal/mol): -1313.875834164