Molecule SMILES: NC(=O)NCCC1CO1
Rotational constants A, B, C (GHz): 5.5816, 0.62858, 0.59999
Dipole moment mu (Debye): 2.9531
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1826.9863
Zero-point vibrational energy (Hartree): 0.15902
Internal energy at 0 K (Hartree): -456.360164
Internal energy at 298.15 K (Hartree): -456.350313
Enthalpy at 298.15 K (Hartree): -456.349369
Free energy at 298.15 K (Hartree): -456.396354
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -1773.775925246
Atomization energy at 298.15 K (kcal/mol): -1784.4799737681
Atomization enthalpy at 298.15 K (kcal/mol): -1795.148881786
Atomization free energy at 298.15 K (kcal/mol): -1646.358340269