Molecule SMILES: CC1=NC2(C)C(O)C2O1
Rotational constants A, B, C (GHz): 2.55775, 1.55806, 1.29851
Dipole moment mu (Debye): 0.8692
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1067.3948
Zero-point vibrational energy (Hartree): 0.146186
Internal energy at 0 K (Hartree): -439.090506
Internal energy at 298.15 K (Hartree): -439.081575
Enthalpy at 298.15 K (Hartree): -439.080631
Free energy at 298.15 K (Hartree): -439.123779
Heat capacity at 298.15 K (cal/mol K): 33.135
Atomization energy at 0 K (kcal/mol): -1753.509894582
Atomization energy at 298.15 K (kcal/mol): -1763.903326149
Atomization enthalpy at 298.15 K (kcal/mol): -1773.979238162
Atomization free energy at 298.15 K (kcal/mol): -1631.255453657