Molecule SMILES: C1CC2(CC2)C(=O)NC1
Rotational constants A, B, C (GHz): 2.49265, 1.68372, 1.13644
Dipole moment mu (Debye): 3.7073
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1111.4209
Zero-point vibrational energy (Hartree): 0.173966
Internal energy at 0 K (Hartree): -403.193652
Internal energy at 298.15 K (Hartree): -403.185613
Enthalpy at 298.15 K (Hartree): -403.184669
Free energy at 298.15 K (Hartree): -403.226232
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1954.568170745
Atomization energy at 298.15 K (kcal/mol): -1967.299073337
Atomization enthalpy at 298.15 K (kcal/mol): -1978.56097736
Atomization free energy at 298.15 K (kcal/mol): -1818.763927983