Molecule SMILES: OCC12CNC1C(=O)N2
Rotational constants A, B, C (GHz): 2.82776, 1.34989, 1.05807
Dipole moment mu (Debye): 3.1329
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1130.6875
Zero-point vibrational energy (Hartree): 0.136451
Internal energy at 0 K (Hartree): -455.118964
Internal energy at 298.15 K (Hartree): -455.1106
Enthalpy at 298.15 K (Hartree): -455.109655
Free energy at 298.15 K (Hartree): -455.152275
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1622.7633743601
Atomization energy at 298.15 K (kcal/mol): -1632.623423277
Atomization enthalpy at 298.15 K (kcal/mol): -1642.105711776
Atomization free energy at 298.15 K (kcal/mol): -1506.910152744