Molecule SMILES: CC(O)C1N=CNC1=N
Rotational constants A, B, C (GHz): 2.59906, 1.52671, 1.01081
Dipole moment mu (Debye): 5.1758
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1154.5308
Zero-point vibrational energy (Hartree): 0.148641
Internal energy at 0 K (Hartree): -435.294383
Internal energy at 298.15 K (Hartree): -435.285831
Enthalpy at 298.15 K (Hartree): -435.284887
Free energy at 298.15 K (Hartree): -435.327576
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1720.569437136
Atomization energy at 298.15 K (kcal/mol): -1731.200067105
Atomization enthalpy at 298.15 K (kcal/mol): -1741.275979118
Atomization free energy at 298.15 K (kcal/mol): -1597.9046053251