Molecule SMILES: NC(=O)C1=NC2CC2O1
Rotational constants A, B, C (GHz): 4.21876, 1.23376, 1.0278
Dipole moment mu (Debye): 3.2896
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1120.0083
Zero-point vibrational energy (Hartree): 0.113591
Internal energy at 0 K (Hartree): -453.971542
Internal energy at 298.15 K (Hartree): -453.96388
Enthalpy at 298.15 K (Hartree): -453.962936
Free energy at 298.15 K (Hartree): -454.004177
Heat capacity at 298.15 K (cal/mol K): 28.814
Atomization energy at 0 K (kcal/mol): -1530.597362476
Atomization energy at 298.15 K (kcal/mol): -1539.1208172231
Atomization enthalpy at 298.15 K (kcal/mol): -1547.417741221
Atomization free energy at 298.15 K (kcal/mol): -1427.690906548