Molecule SMILES: NC(=O)C(C#N)C1CC1
Rotational constants A, B, C (GHz): 1.99704, 1.52065, 0.94657
Dipole moment mu (Debye): 1.4694
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1225.9266
Zero-point vibrational energy (Hartree): 0.135612
Internal energy at 0 K (Hartree): -418.041773
Internal energy at 298.15 K (Hartree): -418.032517
Enthalpy at 298.15 K (Hartree): -418.031573
Free energy at 298.15 K (Hartree): -418.07675
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1711.001179904
Atomization energy at 298.15 K (kcal/mol): -1720.302118302
Atomization enthalpy at 298.15 K (kcal/mol): -1729.78503431
Atomization free energy at 298.15 K (kcal/mol): -1596.449411954