Molecule SMILES: N=C1NC=NCCO1
Rotational constants A, B, C (GHz): 3.80677, 2.01171, 1.38976
Dipole moment mu (Debye): 1.4426
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 855.9992
Zero-point vibrational energy (Hartree): 0.122133
Internal energy at 0 K (Hartree): -395.998117
Internal energy at 298.15 K (Hartree): -395.991297
Enthalpy at 298.15 K (Hartree): -395.990353
Free energy at 298.15 K (Hartree): -396.029418
Heat capacity at 298.15 K (cal/mol K): 25.543
Atomization energy at 0 K (kcal/mol): -1438.850526604
Atomization energy at 298.15 K (kcal/mol): -1447.90171642
Atomization enthalpy at 298.15 K (kcal/mol): -1456.199267927
Atomization free energy at 298.15 K (kcal/mol): -1337.496527942