Molecule SMILES: CC(O)C1=NNC(N)=C1
Rotational constants A, B, C (GHz): 4.11805, 0.99644, 0.84146
Dipole moment mu (Debye): 5.1195
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1360.9419
Zero-point vibrational energy (Hartree): 0.148297
Internal energy at 0 K (Hartree): -435.286319
Internal energy at 298.15 K (Hartree): -435.27693
Enthalpy at 298.15 K (Hartree): -435.275986
Free energy at 298.15 K (Hartree): -435.320776
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1715.50920456
Atomization energy at 298.15 K (kcal/mol): -1725.614609496
Atomization enthalpy at 298.15 K (kcal/mol): -1735.690521509
Atomization free energy at 298.15 K (kcal/mol): -1593.6375441251