Molecule SMILES: O=C1CC2(CN2)C1C#N
Rotational constants A, B, C (GHz): 2.1188, 1.68356, 1.05161
Dipole moment mu (Debye): 6.0149
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1104.577
Zero-point vibrational energy (Hartree): 0.111684
Internal energy at 0 K (Hartree): -416.789938
Internal energy at 298.15 K (Hartree): -416.781808
Enthalpy at 298.15 K (Hartree): -416.780864
Free energy at 298.15 K (Hartree): -416.82404
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1553.315070803
Atomization energy at 298.15 K (kcal/mol): -1561.5454788471
Atomization enthalpy at 298.15 K (kcal/mol): -1569.842402845
Atomization free energy at 298.15 K (kcal/mol): -1451.58519425