Molecule SMILES: NC(C=O)=NC1CC1O
Rotational constants A, B, C (GHz): 3.76047, 0.96874, 0.83747
Dipole moment mu (Debye): 3.8371
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1352.2855
Zero-point vibrational energy (Hartree): 0.134622
Internal energy at 0 K (Hartree): -455.13142
Internal energy at 298.15 K (Hartree): -455.122306
Enthalpy at 298.15 K (Hartree): -455.121361
Free energy at 298.15 K (Hartree): -455.16583
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1630.579626464
Atomization energy at 298.15 K (kcal/mol): -1639.969043631
Atomization enthalpy at 298.15 K (kcal/mol): -1649.45133213
Atomization free energy at 298.15 K (kcal/mol): -1515.416037239