Molecule SMILES: CCC(O)CNC(N)=O
Rotational constants A, B, C (GHz): 4.48433, 0.64714, 0.58546
Dipole moment mu (Debye): 2.6359
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1907.1582
Zero-point vibrational energy (Hartree): 0.181627
Internal energy at 0 K (Hartree): -457.59047
Internal energy at 298.15 K (Hartree): -457.579664
Enthalpy at 298.15 K (Hartree): -457.578719
Free energy at 298.15 K (Hartree): -457.627235
Heat capacity at 298.15 K (cal/mol K): 38.892
Atomization energy at 0 K (kcal/mol): -1917.952393086
Atomization energy at 298.15 K (kcal/mol): -1929.8342760011
Atomization enthalpy at 298.15 K (kcal/mol): -1941.68854852
Atomization free energy at 298.15 K (kcal/mol): -1777.524664012