Molecule SMILES: CC1CCCCC(=O)N1
Rotational constants A, B, C (GHz): 2.10158, 1.53602, 1.0943
Dipole moment mu (Debye): 3.8881
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1207.7636
Zero-point vibrational energy (Hartree): 0.196774
Internal energy at 0 K (Hartree): -404.40409
Internal energy at 298.15 K (Hartree): -404.395198
Enthalpy at 298.15 K (Hartree): -404.394254
Free energy at 298.15 K (Hartree): -404.437549
Heat capacity at 298.15 K (cal/mol K): 34.633
Atomization energy at 0 K (kcal/mol): -2086.2772897731
Atomization energy at 298.15 K (kcal/mol): -2100.2500326761
Atomization enthalpy at 298.15 K (kcal/mol): -2112.697928709
Atomization free energy at 298.15 K (kcal/mol): -1937.6536656501