Molecule SMILES: OCC1NC1C1CCO1
Rotational constants A, B, C (GHz): 3.26423, 1.03738, 0.92056
Dipole moment mu (Debye): 3.4853
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1332.4052
Zero-point vibrational energy (Hartree): 0.17165
Internal energy at 0 K (Hartree): -440.226625
Internal energy at 298.15 K (Hartree): -440.21755
Enthalpy at 298.15 K (Hartree): -440.216606
Free energy at 298.15 K (Hartree): -440.261544
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1838.5831722391
Atomization energy at 298.15 K (kcal/mol): -1850.6633479981
Atomization enthalpy at 298.15 K (kcal/mol): -1861.925252021
Atomization free energy at 298.15 K (kcal/mol): -1703.990649356