Molecule SMILES: CCC1(CN1C=O)C#N
Rotational constants A, B, C (GHz): 2.45672, 1.23969, 0.97959
Dipole moment mu (Debye): 2.8508
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1230.1612
Zero-point vibrational energy (Hartree): 0.13429
Internal energy at 0 K (Hartree): -418.014435
Internal energy at 298.15 K (Hartree): -418.00514
Enthalpy at 298.15 K (Hartree): -418.004196
Free energy at 298.15 K (Hartree): -418.048821
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1693.846338862
Atomization energy at 298.15 K (kcal/mol): -1703.122804409
Atomization enthalpy at 298.15 K (kcal/mol): -1712.605720417
Atomization free energy at 298.15 K (kcal/mol): -1578.923713093