Molecule SMILES: OC12CC1C(OC2)C#N
Rotational constants A, B, C (GHz): 2.96991, 1.28642, 1.22646
Dipole moment mu (Debye): 5.0425
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1066.6732
Zero-point vibrational energy (Hartree): 0.124586
Internal energy at 0 K (Hartree): -437.87775
Internal energy at 298.15 K (Hartree): -437.86988
Enthalpy at 298.15 K (Hartree): -437.868936
Free energy at 298.15 K (Hartree): -437.910137
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1620.3462096921
Atomization energy at 298.15 K (kcal/mol): -1629.6283228201
Atomization enthalpy at 298.15 K (kcal/mol): -1638.518242823
Atomization free energy at 298.15 K (kcal/mol): -1510.906757565