Molecule SMILES: CN(C=O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.37147, 1.24862, 1.10594
Dipole moment mu (Debye): 4.3637
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1179.3862
Zero-point vibrational energy (Hartree): 0.134948
Internal energy at 0 K (Hartree): -418.025974
Internal energy at 298.15 K (Hartree): -418.016787
Enthalpy at 298.15 K (Hartree): -418.015843
Free energy at 298.15 K (Hartree): -418.060258
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1701.0871652131
Atomization energy at 298.15 K (kcal/mol): -1710.431401732
Atomization enthalpy at 298.15 K (kcal/mol): -1719.91431774
Atomization free energy at 298.15 K (kcal/mol): -1586.100533526