Molecule SMILES: NC(=N)C1OCC(=O)O1
Rotational constants A, B, C (GHz): 3.45887, 1.24101, 1.09128
Dipole moment mu (Debye): 2.3686
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1098.6252
Zero-point vibrational energy (Hartree): 0.113097
Internal energy at 0 K (Hartree): -491.117514
Internal energy at 298.15 K (Hartree): -491.109359
Enthalpy at 298.15 K (Hartree): -491.108414
Free energy at 298.15 K (Hartree): -491.151306
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1485.5202534611
Atomization energy at 298.15 K (kcal/mol): -1493.733718762
Atomization enthalpy at 298.15 K (kcal/mol): -1502.030015251
Atomization free energy at 298.15 K (kcal/mol): -1383.083801774