Molecule SMILES: CC1(OC1(C)C#N)C#C
Rotational constants A, B, C (GHz): 2.06301, 1.72189, 1.08061
Dipole moment mu (Debye): 4.0277
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1125.5832
Zero-point vibrational energy (Hartree): 0.119849
Internal energy at 0 K (Hartree): -400.710577
Internal energy at 298.15 K (Hartree): -400.700861
Enthalpy at 298.15 K (Hartree): -400.699917
Free energy at 298.15 K (Hartree): -400.74483
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -1652.1195003981
Atomization energy at 298.15 K (kcal/mol): -1660.243859421
Atomization enthalpy at 298.15 K (kcal/mol): -1669.133779424
Atomization free energy at 298.15 K (kcal/mol): -1544.107003737