Molecule SMILES: OCCC1CNC1C#N
Rotational constants A, B, C (GHz): 2.37558, 1.0172, 0.77221
Dipole moment mu (Debye): 5.8277
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1466.6193
Zero-point vibrational energy (Hartree): 0.15952
Internal energy at 0 K (Hartree): -419.185103
Internal energy at 298.15 K (Hartree): -419.175634
Enthalpy at 298.15 K (Hartree): -419.174689
Free energy at 298.15 K (Hartree): -419.220226
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1800.5994249601
Atomization energy at 298.15 K (kcal/mol): -1811.5438094291
Atomization enthalpy at 298.15 K (kcal/mol): -1822.212089938
Atomization free energy at 298.15 K (kcal/mol): -1672.7683115521