Molecule SMILES: OCC1CC2CN12
Rotational constants A, B, C (GHz): 5.38134, 2.11813, 1.79228
Dipole moment mu (Debye): 2.4251
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 731.717
Zero-point vibrational energy (Hartree): 0.137909
Internal energy at 0 K (Hartree): -325.718957
Internal energy at 298.15 K (Hartree): -325.712366
Enthalpy at 298.15 K (Hartree): -325.711421
Free energy at 298.15 K (Hartree): -325.749432
Heat capacity at 298.15 K (cal/mol K): 24.962
Atomization energy at 0 K (kcal/mol): -1464.7315078
Atomization energy at 298.15 K (kcal/mol): -1474.81557743
Atomization enthalpy at 298.15 K (kcal/mol): -1483.706124942
Atomization free energy at 298.15 K (kcal/mol): -1359.231557175