Molecule SMILES: CC(O)C1=C(N)ON=N1
Rotational constants A, B, C (GHz): 2.62128, 1.4936, 0.98893
Dipole moment mu (Debye): 3.7658
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1145.7794
Zero-point vibrational energy (Hartree): 0.123168
Internal energy at 0 K (Hartree): -471.188999
Internal energy at 298.15 K (Hartree): -471.180205
Enthalpy at 298.15 K (Hartree): -471.179261
Free energy at 298.15 K (Hartree): -471.222379
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1518.1067958311
Atomization energy at 298.15 K (kcal/mol): -1526.807835625
Atomization enthalpy at 298.15 K (kcal/mol): -1535.697755628
Atomization free energy at 298.15 K (kcal/mol): -1408.674246303