Molecule SMILES: NC(=O)COCC1CN1
Rotational constants A, B, C (GHz): 4.55159, 0.75708, 0.71654
Dipole moment mu (Debye): 1.2865
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1582.787
Zero-point vibrational energy (Hartree): 0.159113
Internal energy at 0 K (Hartree): -456.334704
Internal energy at 298.15 K (Hartree): -456.325045
Enthalpy at 298.15 K (Hartree): -456.324101
Free energy at 298.15 K (Hartree): -456.370697
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1757.799546106
Atomization energy at 298.15 K (kcal/mol): -1768.624076356
Atomization enthalpy at 298.15 K (kcal/mol): -1779.292984374
Atomization free energy at 298.15 K (kcal/mol): -1630.258341856