Molecule SMILES: CCCC1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.38661, 1.12457, 0.87171
Dipole moment mu (Debye): 3.3638
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1425.5401
Zero-point vibrational energy (Hartree): 0.193536
Internal energy at 0 K (Hartree): -404.383036
Internal energy at 298.15 K (Hartree): -404.372859
Enthalpy at 298.15 K (Hartree): -404.371915
Free energy at 298.15 K (Hartree): -404.418282
Heat capacity at 298.15 K (cal/mol K): 38.081
Atomization energy at 0 K (kcal/mol): -2073.0657152871
Atomization energy at 298.15 K (kcal/mol): -2086.2321091251
Atomization enthalpy at 298.15 K (kcal/mol): -2098.680005158
Atomization free energy at 298.15 K (kcal/mol): -1925.5634497471