Molecule SMILES: CC(C=O)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.28829, 1.05469, 0.94959
Dipole moment mu (Debye): 4.4892
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1267.8916
Zero-point vibrational energy (Hartree): 0.136326
Internal energy at 0 K (Hartree): -418.040056
Internal energy at 298.15 K (Hartree): -418.031398
Enthalpy at 298.15 K (Hartree): -418.030453
Free energy at 298.15 K (Hartree): -418.074853
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1709.923746951
Atomization energy at 298.15 K (kcal/mol): -1719.599935731
Atomization enthalpy at 298.15 K (kcal/mol): -1729.0822242301
Atomization free energy at 298.15 K (kcal/mol): -1595.259027381