Molecule SMILES: CC(O)CN1C=CN=N1
Rotational constants A, B, C (GHz): 4.33822, 0.97659, 0.84774
Dipole moment mu (Debye): 5.0689
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1357.9889
Zero-point vibrational energy (Hartree): 0.14812
Internal energy at 0 K (Hartree): -435.266198
Internal energy at 298.15 K (Hartree): -435.257436
Enthalpy at 298.15 K (Hartree): -435.256492
Free energy at 298.15 K (Hartree): -435.300447
Heat capacity at 298.15 K (cal/mol K): 31.802
Atomization energy at 0 K (kcal/mol): -1702.883095971
Atomization energy at 298.15 K (kcal/mol): -1713.38194905
Atomization enthalpy at 298.15 K (kcal/mol): -1723.457861063
Atomization free energy at 298.15 K (kcal/mol): -1580.880913664