Molecule SMILES: CC(=O)C1(O)CNC1=N
Rotational constants A, B, C (GHz): 2.26569, 1.51873, 1.32337
Dipole moment mu (Debye): 2.8739
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1058.8117
Zero-point vibrational energy (Hartree): 0.133875
Internal energy at 0 K (Hartree): -455.150692
Internal energy at 298.15 K (Hartree): -455.141291
Enthalpy at 298.15 K (Hartree): -455.140347
Free energy at 298.15 K (Hartree): -455.185014
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1642.6729799121
Atomization energy at 298.15 K (kcal/mol): -1651.882301996
Atomization enthalpy at 298.15 K (kcal/mol): -1661.365218004
Atomization free energy at 298.15 K (kcal/mol): -1527.4541698951