Molecule SMILES: CC(O)C1=C(N)C=NN1
Rotational constants A, B, C (GHz): 2.47786, 1.47322, 0.9699
Dipole moment mu (Debye): 2.1911
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1196.7306
Zero-point vibrational energy (Hartree): 0.149029
Internal energy at 0 K (Hartree): -435.278632
Internal energy at 298.15 K (Hartree): -435.269491
Enthalpy at 298.15 K (Hartree): -435.268546
Free energy at 298.15 K (Hartree): -435.312659
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1710.6855428771
Atomization energy at 298.15 K (kcal/mol): -1720.946570045
Atomization enthalpy at 298.15 K (kcal/mol): -1731.021854549
Atomization free energy at 298.15 K (kcal/mol): -1588.544053572