Molecule SMILES: C1CC1(C#CCC#N)O
Rotational constants A, B, C (GHz): 4.02255, 0.65652, 0.64915
Dipole moment mu (Debye): 2.654
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1738.6171
Zero-point vibrational energy (Hartree): 0.122313
Internal energy at 0 K (Hartree): -400.711013
Internal energy at 298.15 K (Hartree): -400.701624
Enthalpy at 298.15 K (Hartree): -400.70068
Free energy at 298.15 K (Hartree): -400.747297
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1652.393094322
Atomization energy at 298.15 K (kcal/mol): -1660.7226487881
Atomization enthalpy at 298.15 K (kcal/mol): -1669.612568791
Atomization free energy at 298.15 K (kcal/mol): -1545.6550684401