Molecule SMILES: CCC1CC(O)C2CN12
Rotational constants A, B, C (GHz): 3.52113, 1.08767, 0.94236
Dipole moment mu (Debye): 2.0268
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1328.2122
Zero-point vibrational energy (Hartree): 0.194963
Internal energy at 0 K (Hartree): -404.332282
Internal energy at 298.15 K (Hartree): -404.323213
Enthalpy at 298.15 K (Hartree): -404.322268
Free energy at 298.15 K (Hartree): -404.365992
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -2041.2171235011
Atomization energy at 298.15 K (kcal/mol): -2055.0787973111
Atomization enthalpy at 298.15 K (kcal/mol): -2067.526065835
Atomization free energy at 298.15 K (kcal/mol): -1892.7510041371