Molecule SMILES: CC#CC1(CC1O)C#N
Rotational constants A, B, C (GHz): 2.04762, 1.21202, 0.86099
Dipole moment mu (Debye): 4.3336
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1362.8367
Zero-point vibrational energy (Hartree): 0.121436
Internal energy at 0 K (Hartree): -400.719074
Internal energy at 298.15 K (Hartree): -400.709184
Enthalpy at 298.15 K (Hartree): -400.70824
Free energy at 298.15 K (Hartree): -400.755031
Heat capacity at 298.15 K (cal/mol K): 34.315
Atomization energy at 0 K (kcal/mol): -1657.451444371
Atomization energy at 298.15 K (kcal/mol): -1665.4666168281
Atomization enthalpy at 298.15 K (kcal/mol): -1674.356536831
Atomization free energy at 298.15 K (kcal/mol): -1550.508223046