Molecule SMILES: CCCNC(=O)CC
Rotational constants A, B, C (GHz): 5.56659, 0.79667, 0.77341
Dipole moment mu (Debye): 3.3604
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1592.9774
Zero-point vibrational energy (Hartree): 0.187334
Internal energy at 0 K (Hartree): -366.312176
Internal energy at 298.15 K (Hartree): -366.301848
Enthalpy at 298.15 K (Hartree): -366.300904
Free energy at 298.15 K (Hartree): -366.349604
Heat capacity at 298.15 K (cal/mol K): 35.457
Atomization energy at 0 K (kcal/mol): -1932.448478495
Atomization energy at 298.15 K (kcal/mol): -1944.6309382211
Atomization enthalpy at 298.15 K (kcal/mol): -1956.486465758
Atomization free energy at 298.15 K (kcal/mol): -1795.442555998