Molecule SMILES: CC(CCO)NC(N)=O
Rotational constants A, B, C (GHz): 2.46246, 0.81888, 0.69611
Dipole moment mu (Debye): 3.089
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1674.6704
Zero-point vibrational energy (Hartree): 0.181379
Internal energy at 0 K (Hartree): -457.584603
Internal energy at 298.15 K (Hartree): -457.573597
Enthalpy at 298.15 K (Hartree): -457.572653
Free energy at 298.15 K (Hartree): -457.621945
Heat capacity at 298.15 K (cal/mol K): 39.178
Atomization energy at 0 K (kcal/mol): -1914.2707977831
Atomization energy at 298.15 K (kcal/mol): -1926.027178898
Atomization enthalpy at 298.15 K (kcal/mol): -1937.8820789261
Atomization free energy at 298.15 K (kcal/mol): -1774.2051414021