Molecule SMILES: CC1=NC2CC(O)C2O1
Rotational constants A, B, C (GHz): 3.00798, 1.45343, 1.19495
Dipole moment mu (Debye): 1.1241
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1080.6972
Zero-point vibrational energy (Hartree): 0.148259
Internal energy at 0 K (Hartree): -439.096821
Internal energy at 298.15 K (Hartree): -439.088757
Enthalpy at 298.15 K (Hartree): -439.087813
Free energy at 298.15 K (Hartree): -439.129678
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1757.472613917
Atomization energy at 298.15 K (kcal/mol): -1768.410095787
Atomization enthalpy at 298.15 K (kcal/mol): -1778.4860078
Atomization free energy at 298.15 K (kcal/mol): -1634.957129248