Molecule SMILES: OCC1(CC#N)CN1
Rotational constants A, B, C (GHz): 2.98638, 1.76309, 1.31946
Dipole moment mu (Debye): 4.252
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 940.3727
Zero-point vibrational energy (Hartree): 0.13059
Internal energy at 0 K (Hartree): -379.90271
Internal energy at 298.15 K (Hartree): -379.894518
Enthalpy at 298.15 K (Hartree): -379.893574
Free energy at 298.15 K (Hartree): -379.935609
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1527.5859467851
Atomization energy at 298.15 K (kcal/mol): -1536.6653745061
Atomization enthalpy at 298.15 K (kcal/mol): -1545.555922018
Atomization free energy at 298.15 K (kcal/mol): -1420.8573335381