Molecule SMILES: O=C(OCC1CN1)C#N
Rotational constants A, B, C (GHz): 4.51757, 0.75543, 0.67403
Dipole moment mu (Debye): 4.3081
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1582.3147
Zero-point vibrational energy (Hartree): 0.112003
Internal energy at 0 K (Hartree): -453.939645
Internal energy at 298.15 K (Hartree): -453.930867
Enthalpy at 298.15 K (Hartree): -453.929922
Free energy at 298.15 K (Hartree): -453.974883
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1510.5817079031
Atomization energy at 298.15 K (kcal/mol): -1518.4048626061
Atomization enthalpy at 298.15 K (kcal/mol): -1526.701159095
Atomization free energy at 298.15 K (kcal/mol): -1409.3086579021