Molecule SMILES: CC1OCC=C1C#N
Rotational constants A, B, C (GHz): 3.52469, 1.76178, 1.24657
Dipole moment mu (Debye): 3.143
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 939.1771
Zero-point vibrational energy (Hartree): 0.119014
Internal energy at 0 K (Hartree): -362.687266
Internal energy at 298.15 K (Hartree): -362.679709
Enthalpy at 298.15 K (Hartree): -362.678765
Free energy at 298.15 K (Hartree): -362.71949
Heat capacity at 298.15 K (cal/mol K): 27.085
Atomization energy at 0 K (kcal/mol): -1541.3396890471
Atomization energy at 298.15 K (kcal/mol): -1549.929659748
Atomization enthalpy at 298.15 K (kcal/mol): -1558.227211255
Atomization free energy at 298.15 K (kcal/mol): -1441.18109503