Molecule SMILES: C1CC(C1)C(=O)N2CC2
Rotational constants A, B, C (GHz): 3.92561, 0.96625, 0.90399
Dipole moment mu (Debye): 2.8223
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1378.482
Zero-point vibrational energy (Hartree): 0.171418
Internal energy at 0 K (Hartree): -403.137027
Internal energy at 298.15 K (Hartree): -403.128173
Enthalpy at 298.15 K (Hartree): -403.127229
Free energy at 298.15 K (Hartree): -403.172468
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1919.0354736201
Atomization energy at 298.15 K (kcal/mol): -1931.2549563771
Atomization enthalpy at 298.15 K (kcal/mol): -1942.5168604
Atomization free energy at 298.15 K (kcal/mol): -1785.0265341071