Molecule SMILES: C1CN1CCCC(=O)N
Rotational constants A, B, C (GHz): 5.46778, 0.5786, 0.54018
Dipole moment mu (Debye): 3.5145
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 2023.7623
Zero-point vibrational energy (Hartree): 0.18131
Internal energy at 0 K (Hartree): -420.41184
Internal energy at 298.15 K (Hartree): -420.401287
Enthalpy at 298.15 K (Hartree): -420.400343
Free energy at 298.15 K (Hartree): -420.44979
Heat capacity at 298.15 K (cal/mol K): 36.535
Atomization energy at 0 K (kcal/mol): -1942.536313179
Atomization energy at 298.15 K (kcal/mol): -1954.57758338
Atomization enthalpy at 298.15 K (kcal/mol): -1966.432483408
Atomization free energy at 298.15 K (kcal/mol): -1803.108205942