Molecule SMILES: OCC1(O)C=CC2NC12
Rotational constants A, B, C (GHz): 3.02879, 1.33178, 1.2651
Dipole moment mu (Debye): 1.4919
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1069.6107
Zero-point vibrational energy (Hartree): 0.147996
Internal energy at 0 K (Hartree): -439.05149
Internal energy at 298.15 K (Hartree): -439.043244
Enthalpy at 298.15 K (Hartree): -439.0423
Free energy at 298.15 K (Hartree): -439.083941
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1729.0270034381
Atomization energy at 298.15 K (kcal/mol): -1739.8502786701
Atomization enthalpy at 298.15 K (kcal/mol): -1749.926190683
Atomization free energy at 298.15 K (kcal/mol): -1606.256750115