Molecule SMILES: C1CC(C1=O)(C#N)C#N
Rotational constants A, B, C (GHz): 1.8582, 1.6598, 1.3138
Dipole moment mu (Debye): 5.4449
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1028.652
Zero-point vibrational energy (Hartree): 0.087957
Internal energy at 0 K (Hartree): -415.62675
Internal energy at 298.15 K (Hartree): -415.61842
Enthalpy at 298.15 K (Hartree): -415.617476
Free energy at 298.15 K (Hartree): -415.660573
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1451.2557520251
Atomization energy at 298.15 K (kcal/mol): -1457.583552781
Atomization enthalpy at 298.15 K (kcal/mol): -1464.694484769
Atomization free energy at 298.15 K (kcal/mol): -1362.7217622331