Molecule SMILES: CC1CCCC(=O)N1C
Rotational constants A, B, C (GHz): 2.01349, 1.76249, 1.02079
Dipole moment mu (Debye): 3.7558
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1224.1478
Zero-point vibrational energy (Hartree): 0.195786
Internal energy at 0 K (Hartree): -404.405848
Internal energy at 298.15 K (Hartree): -404.396668
Enthalpy at 298.15 K (Hartree): -404.395724
Free energy at 298.15 K (Hartree): -404.439746
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -2087.3804505951
Atomization energy at 298.15 K (kcal/mol): -2101.1724709061
Atomization enthalpy at 298.15 K (kcal/mol): -2113.620366939
Atomization free energy at 298.15 K (kcal/mol): -1939.0323029231