Molecule SMILES: C1CC(C1)N2CCC2=O
Rotational constants A, B, C (GHz): 3.34167, 1.13731, 0.99229
Dipole moment mu (Debye): 3.4216
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1272.6403
Zero-point vibrational energy (Hartree): 0.172265
Internal energy at 0 K (Hartree): -403.162621
Internal energy at 298.15 K (Hartree): -403.154083
Enthalpy at 298.15 K (Hartree): -403.153138
Free energy at 298.15 K (Hartree): -403.19733
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1935.095938966
Atomization energy at 298.15 K (kcal/mol): -1947.513714567
Atomization enthalpy at 298.15 K (kcal/mol): -1958.774991081
Atomization free energy at 298.15 K (kcal/mol): -1800.627662865