Molecule SMILES: CC(=O)C(=NC)NC=N
Rotational constants A, B, C (GHz): 2.46077, 1.11474, 0.77459
Dipole moment mu (Debye): 3.9507
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 1449.4157
Zero-point vibrational energy (Hartree): 0.145833
Internal energy at 0 K (Hartree): -435.286657
Internal energy at 298.15 K (Hartree): -435.276561
Enthalpy at 298.15 K (Hartree): -435.275617
Free energy at 298.15 K (Hartree): -435.322671
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1715.721302602
Atomization energy at 298.15 K (kcal/mol): -1725.383058675
Atomization enthalpy at 298.15 K (kcal/mol): -1735.458970688
Atomization free energy at 298.15 K (kcal/mol): -1594.82667368