Molecule SMILES: COC1=NCCC(=O)N1
Rotational constants A, B, C (GHz): 3.41726, 1.19222, 0.91214
Dipole moment mu (Debye): 2.4403
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1248.1861
Zero-point vibrational energy (Hartree): 0.137487
Internal energy at 0 K (Hartree): -455.205182
Internal energy at 298.15 K (Hartree): -455.196816
Enthalpy at 298.15 K (Hartree): -455.195872
Free energy at 298.15 K (Hartree): -455.238446
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1676.865945322
Atomization energy at 298.15 K (kcal/mol): -1686.7247392211
Atomization enthalpy at 298.15 K (kcal/mol): -1696.207655229
Atomization free energy at 298.15 K (kcal/mol): -1560.983230783