Molecule SMILES: C#CC1CC1OCC#N
Rotational constants A, B, C (GHz): 2.15233, 1.49414, 1.03254
Dipole moment mu (Debye): 3.4213
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1162.3565
Zero-point vibrational energy (Hartree): 0.121884
Internal energy at 0 K (Hartree): -400.691165
Internal energy at 298.15 K (Hartree): -400.682077
Enthalpy at 298.15 K (Hartree): -400.681133
Free energy at 298.15 K (Hartree): -400.72586
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1639.9382956901
Atomization energy at 298.15 K (kcal/mol): -1648.4567303651
Atomization enthalpy at 298.15 K (kcal/mol): -1657.346650368
Atomization free energy at 298.15 K (kcal/mol): -1532.2031580071