Molecule SMILES: CC1=CCNC(=O)CC1
Rotational constants A, B, C (GHz): 2.88056, 1.24458, 0.96603
Dipole moment mu (Debye): 3.6783
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1263.4459
Zero-point vibrational energy (Hartree): 0.172473
Internal energy at 0 K (Hartree): -403.199132
Internal energy at 298.15 K (Hartree): -403.190318
Enthalpy at 298.15 K (Hartree): -403.189374
Free energy at 298.15 K (Hartree): -403.232831
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -1958.0069200651
Atomization energy at 298.15 K (kcal/mol): -1970.2515031821
Atomization enthalpy at 298.15 K (kcal/mol): -1981.513407205
Atomization free energy at 298.15 K (kcal/mol): -1822.904859874