Molecule SMILES: CC1OC1C(C#C)C#N
Rotational constants A, B, C (GHz): 2.57899, 1.25625, 0.96498
Dipole moment mu (Debye): 4.4051
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1228.7911
Zero-point vibrational energy (Hartree): 0.121316
Internal energy at 0 K (Hartree): -400.695922
Internal energy at 298.15 K (Hartree): -400.686545
Enthalpy at 298.15 K (Hartree): -400.6856
Free energy at 298.15 K (Hartree): -400.730861
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -1642.9233560031
Atomization energy at 298.15 K (kcal/mol): -1651.2604405771
Atomization enthalpy at 298.15 K (kcal/mol): -1660.149733071
Atomization free energy at 298.15 K (kcal/mol): -1535.341330516