Molecule SMILES: NC1=CC(=N)OC1CO
Rotational constants A, B, C (GHz): 3.14438, 1.23226, 0.9321
Dipole moment mu (Debye): 4.8225
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1217.8486
Zero-point vibrational energy (Hartree): 0.137365
Internal energy at 0 K (Hartree): -455.170078
Internal energy at 298.15 K (Hartree): -455.161675
Enthalpy at 298.15 K (Hartree): -455.160731
Free energy at 298.15 K (Hartree): -455.202963
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1654.837869386
Atomization energy at 298.15 K (kcal/mol): -1664.673445452
Atomization enthalpy at 298.15 K (kcal/mol): -1674.15636146
Atomization free energy at 298.15 K (kcal/mol): -1538.717328936