Molecule SMILES: C(CO)C(=O)NC(=N)N
Rotational constants A, B, C (GHz): 4.97298, 0.68524, 0.60777
Dipole moment mu (Debye): 2.7982
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1761.5017
Zero-point vibrational energy (Hartree): 0.14697
Internal energy at 0 K (Hartree): -472.445081
Internal energy at 298.15 K (Hartree): -472.434887
Enthalpy at 298.15 K (Hartree): -472.433943
Free energy at 298.15 K (Hartree): -472.481642
Heat capacity at 298.15 K (cal/mol K): 35.994
Atomization energy at 0 K (kcal/mol): -1678.457935655
Atomization energy at 298.15 K (kcal/mol): -1688.057568337
Atomization enthalpy at 298.15 K (kcal/mol): -1698.13348035
Atomization free energy at 298.15 K (kcal/mol): -1557.650530484