Molecule SMILES: NC1=NC2CC2(O)C1O
Rotational constants A, B, C (GHz): 2.65464, 1.58921, 1.20561
Dipole moment mu (Debye): 1.0228
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1038.9643
Zero-point vibrational energy (Hartree): 0.136288
Internal energy at 0 K (Hartree): -455.133999
Internal energy at 298.15 K (Hartree): -455.12562
Enthalpy at 298.15 K (Hartree): -455.124676
Free energy at 298.15 K (Hartree): -455.166316
Heat capacity at 298.15 K (cal/mol K): 33.053
Atomization energy at 0 K (kcal/mol): -1632.197972175
Atomization energy at 298.15 K (kcal/mol): -1642.0486084571
Atomization enthalpy at 298.15 K (kcal/mol): -1651.531524465
Atomization free energy at 298.15 K (kcal/mol): -1515.721006613