Molecule SMILES: CC#CC1(O)CC1C#N
Rotational constants A, B, C (GHz): 1.92735, 1.29055, 0.86332
Dipole moment mu (Debye): 3.1785
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1351.1506
Zero-point vibrational energy (Hartree): 0.121621
Internal energy at 0 K (Hartree): -400.722608
Internal energy at 298.15 K (Hartree): -400.712846
Enthalpy at 298.15 K (Hartree): -400.711902
Free energy at 298.15 K (Hartree): -400.758999
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1659.669061177
Atomization energy at 298.15 K (kcal/mol): -1667.7645547861
Atomization enthalpy at 298.15 K (kcal/mol): -1676.654474789
Atomization free energy at 298.15 K (kcal/mol): -1552.998178758