Molecule SMILES: CCCNC(=O)NC=N
Rotational constants A, B, C (GHz): 3.19821, 0.81498, 0.68833
Dipole moment mu (Debye): 3.1075
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1677.3019
Zero-point vibrational energy (Hartree): 0.17146
Internal energy at 0 K (Hartree): -436.524685
Internal energy at 298.15 K (Hartree): -436.514521
Enthalpy at 298.15 K (Hartree): -436.513577
Free energy at 298.15 K (Hartree): -436.561286
Heat capacity at 298.15 K (cal/mol K): 35.839
Atomization energy at 0 K (kcal/mol): -1864.74339494
Atomization energy at 298.15 K (kcal/mol): -1876.139585889
Atomization enthalpy at 298.15 K (kcal/mol): -1887.401489912
Atomization free energy at 298.15 K (kcal/mol): -1730.846152029