Molecule SMILES: NC(=N)C1(O)COC1=O
Rotational constants A, B, C (GHz): 2.32747, 1.54176, 1.33608
Dipole moment mu (Debye): 3.3371
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1009.8467
Zero-point vibrational energy (Hartree): 0.112377
Internal energy at 0 K (Hartree): -491.100876
Internal energy at 298.15 K (Hartree): -491.092321
Enthalpy at 298.15 K (Hartree): -491.091377
Free energy at 298.15 K (Hartree): -491.134233
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1475.0797587191
Atomization energy at 298.15 K (kcal/mol): -1483.04222042
Atomization enthalpy at 298.15 K (kcal/mol): -1491.339144418
Atomization free energy at 298.15 K (kcal/mol): -1372.370340617