Molecule SMILES: CCCNC(=N)C(=O)C
Rotational constants A, B, C (GHz): 4.18289, 0.69102, 0.60244
Dipole moment mu (Debye): 0.4126
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1890.529
Zero-point vibrational energy (Hartree): 0.18037
Internal energy at 0 K (Hartree): -420.442479
Internal energy at 298.15 K (Hartree): -420.431408
Enthalpy at 298.15 K (Hartree): -420.430463
Free energy at 298.15 K (Hartree): -420.480626
Heat capacity at 298.15 K (cal/mol K): 38.306
Atomization energy at 0 K (kcal/mol): -1961.76256143
Atomization energy at 298.15 K (kcal/mol): -1973.478781969
Atomization enthalpy at 298.15 K (kcal/mol): -1985.333054488
Atomization free energy at 298.15 K (kcal/mol): -1822.458073466