Molecule SMILES: CC1N2CC3C2C3C1=O
Rotational constants A, B, C (GHz): 2.65826, 1.92072, 1.39062
Dipole moment mu (Debye): 2.4289
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 959.8053
Zero-point vibrational energy (Hartree): 0.149107
Internal energy at 0 K (Hartree): -401.927679
Internal energy at 298.15 K (Hartree): -401.920422
Enthalpy at 298.15 K (Hartree): -401.919478
Free energy at 298.15 K (Hartree): -401.959164
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -1788.0103394021
Atomization energy at 298.15 K (kcal/mol): -1799.454848544
Atomization enthalpy at 298.15 K (kcal/mol): -1809.530760557
Atomization free energy at 298.15 K (kcal/mol): -1664.889936057