Molecule SMILES: CC(=O)C(=N)NC=NC
Rotational constants A, B, C (GHz): 4.55604, 0.73274, 0.63619
Dipole moment mu (Debye): 2.6088
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1749.4274
Zero-point vibrational energy (Hartree): 0.145786
Internal energy at 0 K (Hartree): -435.298092
Internal energy at 298.15 K (Hartree): -435.288038
Enthalpy at 298.15 K (Hartree): -435.287094
Free energy at 298.15 K (Hartree): -435.333744
Heat capacity at 298.15 K (cal/mol K): 35.15
Atomization energy at 0 K (kcal/mol): -1722.896868017
Atomization energy at 298.15 K (kcal/mol): -1732.584979468
Atomization enthalpy at 298.15 K (kcal/mol): -1742.660891481
Atomization free energy at 298.15 K (kcal/mol): -1601.775080837