Molecule SMILES: CNC(=N)C(=O)COC
Rotational constants A, B, C (GHz): 4.65264, 0.74895, 0.65303
Dipole moment mu (Debye): 1.1515
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1724.1821
Zero-point vibrational energy (Hartree): 0.156514
Internal energy at 0 K (Hartree): -456.345887
Internal energy at 298.15 K (Hartree): -456.334978
Enthalpy at 298.15 K (Hartree): -456.334033
Free energy at 298.15 K (Hartree): -456.383438
Heat capacity at 298.15 K (cal/mol K): 36.557
Atomization energy at 0 K (kcal/mol): -1764.816979253
Atomization energy at 298.15 K (kcal/mol): -1774.857123253
Atomization enthalpy at 298.15 K (kcal/mol): -1785.525403762
Atomization free energy at 298.15 K (kcal/mol): -1638.253434025