Molecule SMILES: OCC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 4.10369, 1.5152, 1.29515
Dipole moment mu (Debye): 1.6043
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 964.0368
Zero-point vibrational energy (Hartree): 0.142326
Internal energy at 0 K (Hartree): -400.94072
Internal energy at 298.15 K (Hartree): -400.932891
Enthalpy at 298.15 K (Hartree): -400.931946
Free energy at 298.15 K (Hartree): -400.972973
Heat capacity at 298.15 K (cal/mol K): 29.185
Atomization energy at 0 K (kcal/mol): -1563.3658824561
Atomization energy at 298.15 K (kcal/mol): -1573.561648688
Atomization enthalpy at 298.15 K (kcal/mol): -1583.044564696
Atomization free energy at 298.15 K (kcal/mol): -1449.5985007561