Molecule SMILES: C1CC1C(=O)C#CC#N
Rotational constants A, B, C (GHz): 5.5951, 0.65494, 0.61429
Dipole moment mu (Debye): 4.468
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.1032
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1722.7534
Zero-point vibrational energy (Hartree): 0.100058
Internal energy at 0 K (Hartree): -399.534679
Internal energy at 298.15 K (Hartree): -399.526077
Enthalpy at 298.15 K (Hartree): -399.525132
Free energy at 298.15 K (Hartree): -399.569242
Heat capacity at 298.15 K (cal/mol K): 29.873
Atomization energy at 0 K (kcal/mol): -1542.08454223
Atomization energy at 298.15 K (kcal/mol): -1549.130840791
Atomization enthalpy at 298.15 K (kcal/mol): -1556.834141275
Atomization free energy at 298.15 K (kcal/mol): -1447.637535131