Molecule SMILES: C(CN=C(C#N)N)CO
Rotational constants A, B, C (GHz): 3.73404, 0.83973, 0.73357
Dipole moment mu (Debye): 7.0234
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1514.0993
Zero-point vibrational energy (Hartree): 0.147343
Internal energy at 0 K (Hartree): -435.272557
Internal energy at 298.15 K (Hartree): -435.26269
Enthalpy at 298.15 K (Hartree): -435.261746
Free energy at 298.15 K (Hartree): -435.307642
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -1706.873425702
Atomization energy at 298.15 K (kcal/mol): -1716.6788813361
Atomization enthalpy at 298.15 K (kcal/mol): -1726.754793349
Atomization free energy at 298.15 K (kcal/mol): -1585.395840919