Molecule SMILES: OCC12C3NC1C(=O)C23
Rotational constants A, B, C (GHz): 3.0576, 1.31999, 1.18057
Dipole moment mu (Debye): 3.1706
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1070.4891
Zero-point vibrational energy (Hartree): 0.124793
Internal energy at 0 K (Hartree): -437.823282
Internal energy at 298.15 K (Hartree): -437.815616
Enthalpy at 298.15 K (Hartree): -437.814672
Free energy at 298.15 K (Hartree): -437.855859
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1586.1670494801
Atomization energy at 298.15 K (kcal/mol): -1595.577174444
Atomization enthalpy at 298.15 K (kcal/mol): -1604.467094447
Atomization free energy at 298.15 K (kcal/mol): -1476.8468240631