Molecule SMILES: NC1=NC2CC(O)C2O1
Rotational constants A, B, C (GHz): 3.04342, 1.47895, 1.21004
Dipole moment mu (Debye): 2.2861
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1042.3339
Zero-point vibrational energy (Hartree): 0.13791
Internal energy at 0 K (Hartree): -455.153198
Internal energy at 298.15 K (Hartree): -455.145476
Enthalpy at 298.15 K (Hartree): -455.144531
Free energy at 298.15 K (Hartree): -455.185548
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1644.245517466
Atomization energy at 298.15 K (kcal/mol): -1654.508427161
Atomization enthalpy at 298.15 K (kcal/mol): -1663.99071566
Atomization free energy at 298.15 K (kcal/mol): -1527.789259701