Molecule SMILES: OCC1CC(N1)C#N
Rotational constants A, B, C (GHz): 6.67614, 1.03637, 0.96171
Dipole moment mu (Debye): 5.8908
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1167.7934
Zero-point vibrational energy (Hartree): 0.131156
Internal energy at 0 K (Hartree): -379.900713
Internal energy at 298.15 K (Hartree): -379.892679
Enthalpy at 298.15 K (Hartree): -379.891734
Free energy at 298.15 K (Hartree): -379.933511
Heat capacity at 298.15 K (cal/mol K): 28.806
Atomization energy at 0 K (kcal/mol): -1526.3328113121
Atomization energy at 298.15 K (kcal/mol): -1535.5113854551
Atomization enthalpy at 298.15 K (kcal/mol): -1544.401305458
Atomization free energy at 298.15 K (kcal/mol): -1419.540819656