Molecule SMILES: C1CC1CCCNC=O
Rotational constants A, B, C (GHz): 5.72235, 0.51225, 0.49716
Dipole moment mu (Debye): 3.642
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 2218.8159
Zero-point vibrational energy (Hartree): 0.193989
Internal energy at 0 K (Hartree): -404.36595
Internal energy at 298.15 K (Hartree): -404.355719
Enthalpy at 298.15 K (Hartree): -404.354775
Free energy at 298.15 K (Hartree): -404.403549
Heat capacity at 298.15 K (cal/mol K): 36.146
Atomization energy at 0 K (kcal/mol): -2062.344096513
Atomization energy at 298.15 K (kcal/mol): -2075.476604865
Atomization enthalpy at 298.15 K (kcal/mol): -2087.924500898
Atomization free energy at 298.15 K (kcal/mol): -1916.31835965