Molecule SMILES: CN1C2C3C(O)C2(O)C13
Rotational constants A, B, C (GHz): 3.21105, 1.45998, 1.2098
Dipole moment mu (Debye): 1.0101
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1055.7771
Zero-point vibrational energy (Hartree): 0.146066
Internal energy at 0 K (Hartree): -438.974468
Internal energy at 298.15 K (Hartree): -438.966146
Enthalpy at 298.15 K (Hartree): -438.965202
Free energy at 298.15 K (Hartree): -439.00675
Heat capacity at 298.15 K (cal/mol K): 32.543
Atomization energy at 0 K (kcal/mol): -1680.69500524
Atomization energy at 298.15 K (kcal/mol): -1691.470589788
Atomization enthalpy at 298.15 K (kcal/mol): -1701.546501801
Atomization free energy at 298.15 K (kcal/mol): -1557.818702896