Molecule SMILES: C#CC1(CC1)CNC=O
Rotational constants A, B, C (GHz): 2.59118, 1.17439, 0.93595
Dipole moment mu (Debye): 2.8299
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1277.6819
Zero-point vibrational energy (Hartree): 0.146282
Internal energy at 0 K (Hartree): -401.929272
Internal energy at 298.15 K (Hartree): -401.919848
Enthalpy at 298.15 K (Hartree): -401.918904
Free energy at 298.15 K (Hartree): -401.964201
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -1789.009961239
Atomization energy at 298.15 K (kcal/mol): -1799.094658378
Atomization enthalpy at 298.15 K (kcal/mol): -1809.170570391
Atomization free energy at 298.15 K (kcal/mol): -1668.05069889