Molecule SMILES: CC1OCC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.92188, 1.41691, 0.98733
Dipole moment mu (Debye): 1.0048
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1159.1254
Zero-point vibrational energy (Hartree): 0.136977
Internal energy at 0 K (Hartree): -455.193731
Internal energy at 298.15 K (Hartree): -455.185494
Enthalpy at 298.15 K (Hartree): -455.18455
Free energy at 298.15 K (Hartree): -455.226802
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1669.6803397631
Atomization energy at 298.15 K (kcal/mol): -1679.6200823231
Atomization enthalpy at 298.15 K (kcal/mol): -1689.1029983311
Atomization free energy at 298.15 K (kcal/mol): -1553.6765159871