Molecule SMILES: OC(CC1CN1)C#N
Rotational constants A, B, C (GHz): 4.74933, 1.04049, 0.94214
Dipole moment mu (Debye): 2.8047
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1209.0373
Zero-point vibrational energy (Hartree): 0.130394
Internal energy at 0 K (Hartree): -379.895382
Internal energy at 298.15 K (Hartree): -379.887043
Enthalpy at 298.15 K (Hartree): -379.886099
Free energy at 298.15 K (Hartree): -379.928792
Heat capacity at 298.15 K (cal/mol K): 29.621
Atomization energy at 0 K (kcal/mol): -1522.987560833
Atomization energy at 298.15 K (kcal/mol): -1531.9747447311
Atomization enthalpy at 298.15 K (kcal/mol): -1540.865292243
Atomization free energy at 298.15 K (kcal/mol): -1416.579604685