Molecule SMILES: OC1CC2(CC12O)C#N
Rotational constants A, B, C (GHz): 2.99896, 1.27412, 1.06962
Dipole moment mu (Debye): 4.2877
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1122.2684
Zero-point vibrational energy (Hartree): 0.123237
Internal energy at 0 K (Hartree): -437.865026
Internal energy at 298.15 K (Hartree): -437.856382
Enthalpy at 298.15 K (Hartree): -437.855438
Free energy at 298.15 K (Hartree): -437.898184
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1612.3617851761
Atomization energy at 298.15 K (kcal/mol): -1621.1582063381
Atomization enthalpy at 298.15 K (kcal/mol): -1630.048126341
Atomization free energy at 298.15 K (kcal/mol): -1503.4061424881