Molecule SMILES: C1CC1(C#CC=O)C#N
Rotational constants A, B, C (GHz): 3.1156, 0.8304, 0.69092
Dipole moment mu (Debye): 5.9878
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1547.887
Zero-point vibrational energy (Hartree): 0.099085
Internal energy at 0 K (Hartree): -399.52128
Internal energy at 298.15 K (Hartree): -399.512362
Enthalpy at 298.15 K (Hartree): -399.511417
Free energy at 298.15 K (Hartree): -399.556167
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1533.6765491391
Atomization energy at 298.15 K (kcal/mol): -1540.5245548561
Atomization enthalpy at 298.15 K (kcal/mol): -1548.22785534
Atomization free energy at 298.15 K (kcal/mol): -1439.432854956