Molecule SMILES: CC#CC12CN1C(=O)C2
Rotational constants A, B, C (GHz): 4.84765, 0.82991, 0.78631
Dipole moment mu (Debye): 4.385
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1471.7604
Zero-point vibrational energy (Hartree): 0.122435
Internal energy at 0 K (Hartree): -400.707778
Internal energy at 298.15 K (Hartree): -400.69894
Enthalpy at 298.15 K (Hartree): -400.697996
Free energy at 298.15 K (Hartree): -400.743115
Heat capacity at 298.15 K (cal/mol K): 31.38
Atomization energy at 0 K (kcal/mol): -1650.3631027071
Atomization energy at 298.15 K (kcal/mol): -1659.0384146321
Atomization enthalpy at 298.15 K (kcal/mol): -1667.928334635
Atomization free energy at 298.15 K (kcal/mol): -1543.0308258021