Molecule SMILES: CN1CC(O)C1CCO
Rotational constants A, B, C (GHz): 2.30297, 1.03488, 0.77047
Dipole moment mu (Debye): 1.8413
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1514.5078
Zero-point vibrational energy (Hartree): 0.192842
Internal energy at 0 K (Hartree): -441.447928
Internal energy at 298.15 K (Hartree): -441.437627
Enthalpy at 298.15 K (Hartree): -441.436683
Free energy at 298.15 K (Hartree): -441.483767
Heat capacity at 298.15 K (cal/mol K): 37.483
Atomization energy at 0 K (kcal/mol): -1977.110176552
Atomization energy at 298.15 K (kcal/mol): -1990.198131765
Atomization enthalpy at 298.15 K (kcal/mol): -2002.646027798
Atomization free energy at 298.15 K (kcal/mol): -1829.724000177