Molecule SMILES: NC1=NCC2(O)COC12
Rotational constants A, B, C (GHz): 2.7948, 1.57316, 1.24382
Dipole moment mu (Debye): 0.8902
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1025.294
Zero-point vibrational energy (Hartree): 0.137157
Internal energy at 0 K (Hartree): -455.134694
Internal energy at 298.15 K (Hartree): -455.12672
Enthalpy at 298.15 K (Hartree): -455.125776
Free energy at 298.15 K (Hartree): -455.16708
Heat capacity at 298.15 K (cal/mol K): 30.923
Atomization energy at 0 K (kcal/mol): -1632.63409093
Atomization energy at 298.15 K (kcal/mol): -1642.738868357
Atomization enthalpy at 298.15 K (kcal/mol): -1652.221784365
Atomization free energy at 298.15 K (kcal/mol): -1516.200423489