Molecule SMILES: NC1=NC2C(O)CC2O1
Rotational constants A, B, C (GHz): 3.13779, 1.41367, 1.18177
Dipole moment mu (Debye): 1.9715
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1063.9823
Zero-point vibrational energy (Hartree): 0.137517
Internal energy at 0 K (Hartree): -455.148633
Internal energy at 298.15 K (Hartree): -455.140758
Enthalpy at 298.15 K (Hartree): -455.139814
Free energy at 298.15 K (Hartree): -455.18115
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1641.380938881
Atomization energy at 298.15 K (kcal/mol): -1651.547839699
Atomization enthalpy at 298.15 K (kcal/mol): -1661.030755707
Atomization free energy at 298.15 K (kcal/mol): -1525.029475119