Molecule SMILES: OCCN1CCC1C#N
Rotational constants A, B, C (GHz): 3.10638, 0.97702, 0.7938
Dipole moment mu (Debye): 4.1416
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1427.216
Zero-point vibrational energy (Hartree): 0.159067
Internal energy at 0 K (Hartree): -419.186772
Internal energy at 298.15 K (Hartree): -419.177394
Enthalpy at 298.15 K (Hartree): -419.17645
Free energy at 298.15 K (Hartree): -419.221666
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1801.6467374811
Atomization energy at 298.15 K (kcal/mol): -1812.6482252691
Atomization enthalpy at 298.15 K (kcal/mol): -1823.317133287
Atomization free energy at 298.15 K (kcal/mol): -1673.6719245121