Molecule SMILES: C1CCC(=CC1)C(=O)N
Rotational constants A, B, C (GHz): 3.29164, 1.12137, 0.86881
Dipole moment mu (Debye): 3.5711
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1339.2143
Zero-point vibrational energy (Hartree): 0.173149
Internal energy at 0 K (Hartree): -403.212403
Internal energy at 298.15 K (Hartree): -403.203726
Enthalpy at 298.15 K (Hartree): -403.202782
Free energy at 298.15 K (Hartree): -403.245831
Heat capacity at 298.15 K (cal/mol K): 33.43
Atomization energy at 0 K (kcal/mol): -1966.334592004
Atomization energy at 298.15 K (kcal/mol): -1978.665143854
Atomization enthalpy at 298.15 K (kcal/mol): -1989.927047877
Atomization free energy at 298.15 K (kcal/mol): -1831.062476874