Molecule SMILES: CC1N2C3C(O)C2C13O
Rotational constants A, B, C (GHz): 3.21356, 1.47713, 1.2251
Dipole moment mu (Debye): 1.8272
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1051.8078
Zero-point vibrational energy (Hartree): 0.146649
Internal energy at 0 K (Hartree): -438.987334
Internal energy at 298.15 K (Hartree): -438.979196
Enthalpy at 298.15 K (Hartree): -438.978252
Free energy at 298.15 K (Hartree): -439.01948
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1688.768536034
Atomization energy at 298.15 K (kcal/mol): -1699.659582238
Atomization enthalpy at 298.15 K (kcal/mol): -1709.735494251
Atomization free energy at 298.15 K (kcal/mol): -1565.806892466