Molecule SMILES: OC12C3CC1C3C2C#N
Rotational constants A, B, C (GHz): 3.27626, 1.43065, 1.22087
Dipole moment mu (Debye): 4.7536
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1025.1012
Zero-point vibrational energy (Hartree): 0.124703
Internal energy at 0 K (Hartree): -400.68679
Internal energy at 298.15 K (Hartree): -400.679455
Enthalpy at 298.15 K (Hartree): -400.678511
Free energy at 298.15 K (Hartree): -400.718483
Heat capacity at 298.15 K (cal/mol K): 28.731
Atomization energy at 0 K (kcal/mol): -1637.192943815
Atomization energy at 298.15 K (kcal/mol): -1646.8114017671
Atomization enthalpy at 298.15 K (kcal/mol): -1655.70132177
Atomization free energy at 298.15 K (kcal/mol): -1527.5740241141