Molecule SMILES: OCC1CC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.95657, 0.92579, 0.83968
Dipole moment mu (Debye): 1.9623
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1411.3369
Zero-point vibrational energy (Hartree): 0.171645
Internal energy at 0 K (Hartree): -440.233585
Internal energy at 298.15 K (Hartree): -440.224705
Enthalpy at 298.15 K (Hartree): -440.223761
Free energy at 298.15 K (Hartree): -440.268021
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1842.9506348791
Atomization energy at 298.15 K (kcal/mol): -1855.153174893
Atomization enthalpy at 298.15 K (kcal/mol): -1866.4150789161
Atomization free energy at 298.15 K (kcal/mol): -1708.055025149