Molecule SMILES: CC(O)C1=C(O)NC=N1
Rotational constants A, B, C (GHz): 2.61668, 1.52073, 0.99418
Dipole moment mu (Debye): 1.8356
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1152.1535
Zero-point vibrational energy (Hartree): 0.13702
Internal energy at 0 K (Hartree): -455.184414
Internal energy at 298.15 K (Hartree): -455.175964
Enthalpy at 298.15 K (Hartree): -455.17502
Free energy at 298.15 K (Hartree): -455.21753
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1663.8338384101
Atomization energy at 298.15 K (kcal/mol): -1673.639921553
Atomization enthalpy at 298.15 K (kcal/mol): -1683.122837561
Atomization free energy at 298.15 K (kcal/mol): -1547.8582525391