Molecule SMILES: CC1N2CC1(CC=O)C2
Rotational constants A, B, C (GHz): 3.13654, 1.05522, 0.94849
Dipole moment mu (Debye): 2.2273
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1310.5876
Zero-point vibrational energy (Hartree): 0.169953
Internal energy at 0 K (Hartree): -403.079107
Internal energy at 298.15 K (Hartree): -403.070192
Enthalpy at 298.15 K (Hartree): -403.069248
Free energy at 298.15 K (Hartree): -403.113854
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1882.6901523401
Atomization energy at 298.15 K (kcal/mol): -1894.8713570481
Atomization enthalpy at 298.15 K (kcal/mol): -1906.133261071
Atomization free energy at 298.15 K (kcal/mol): -1748.245721581