Molecule SMILES: OC(C#N)C12CC1CN2
Rotational constants A, B, C (GHz): 2.9042, 1.31154, 1.07396
Dipole moment mu (Debye): 3.7906
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1136.0313
Zero-point vibrational energy (Hartree): 0.13635
Internal energy at 0 K (Hartree): -417.964014
Internal energy at 298.15 K (Hartree): -417.955605
Enthalpy at 298.15 K (Hartree): -417.954661
Free energy at 298.15 K (Hartree): -417.997323
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1662.2067075731
Atomization energy at 298.15 K (kcal/mol): -1672.039146094
Atomization enthalpy at 298.15 K (kcal/mol): -1681.522062102
Atomization free energy at 298.15 K (kcal/mol): -1546.608254611