Molecule SMILES: CC1(CC1)C#CC(=O)N
Rotational constants A, B, C (GHz): 3.75858, 0.73798, 0.65111
Dipole moment mu (Debye): 4.2476
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1719.3324
Zero-point vibrational energy (Hartree): 0.145826
Internal energy at 0 K (Hartree): -401.946811
Internal energy at 298.15 K (Hartree): -401.936707
Enthalpy at 298.15 K (Hartree): -401.935763
Free energy at 298.15 K (Hartree): -401.983276
Heat capacity at 298.15 K (cal/mol K): 35.828
Atomization energy at 0 K (kcal/mol): -1800.0158415901
Atomization energy at 298.15 K (kcal/mol): -1809.6738326091
Atomization enthalpy at 298.15 K (kcal/mol): -1819.749744622
Atomization free energy at 298.15 K (kcal/mol): -1680.0204330651