Molecule SMILES: CC(C#C)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.7853, 1.30179, 1.03053
Dipole moment mu (Debye): 3.4888
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1158.6088
Zero-point vibrational energy (Hartree): 0.121321
Internal energy at 0 K (Hartree): -400.701089
Internal energy at 298.15 K (Hartree): -400.691853
Enthalpy at 298.15 K (Hartree): -400.690909
Free energy at 298.15 K (Hartree): -400.735207
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1646.1656950061
Atomization energy at 298.15 K (kcal/mol): -1654.5912583491
Atomization enthalpy at 298.15 K (kcal/mol): -1663.481178352
Atomization free energy at 298.15 K (kcal/mol): -1538.0684846301