Molecule SMILES: OCC1NC1C1CCC1
Rotational constants A, B, C (GHz): 3.75713, 0.81348, 0.74358
Dipole moment mu (Debye): 2.2023
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1598.2001
Zero-point vibrational energy (Hartree): 0.1953
Internal energy at 0 K (Hartree): -404.304782
Internal energy at 298.15 K (Hartree): -404.295469
Enthalpy at 298.15 K (Hartree): -404.294524
Free energy at 298.15 K (Hartree): -404.340106
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -2023.960626001
Atomization energy at 298.15 K (kcal/mol): -2037.669187615
Atomization enthalpy at 298.15 K (kcal/mol): -2050.116456139
Atomization free energy at 298.15 K (kcal/mol): -1876.507306163