Molecule SMILES: O=C1CC2CC(C#N)N12
Rotational constants A, B, C (GHz): 2.61873, 1.71944, 1.20503
Dipole moment mu (Debye): 6.0868
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1000.1291
Zero-point vibrational energy (Hartree): 0.113372
Internal energy at 0 K (Hartree): -416.802587
Internal energy at 298.15 K (Hartree): -416.79514
Enthalpy at 298.15 K (Hartree): -416.794195
Free energy at 298.15 K (Hartree): -416.834962
Heat capacity at 298.15 K (cal/mol K): 27.726
Atomization energy at 0 K (kcal/mol): -1561.2524321441
Atomization energy at 298.15 K (kcal/mol): -1569.9114288351
Atomization enthalpy at 298.15 K (kcal/mol): -1578.207725324
Atomization free energy at 298.15 K (kcal/mol): -1458.4388475481