Molecule SMILES: C1CC1OCC#CC#N
Rotational constants A, B, C (GHz): 3.43467, 0.77025, 0.65083
Dipole moment mu (Debye): 4.2739
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1639.9247
Zero-point vibrational energy (Hartree): 0.123013
Internal energy at 0 K (Hartree): -400.701829
Internal energy at 298.15 K (Hartree): -400.692841
Enthalpy at 298.15 K (Hartree): -400.691896
Free energy at 298.15 K (Hartree): -400.737127
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1646.630051666
Atomization energy at 298.15 K (kcal/mol): -1655.211237241
Atomization enthalpy at 298.15 K (kcal/mol): -1664.100529735
Atomization free energy at 298.15 K (kcal/mol): -1539.27330191