Molecule SMILES: OC12CC1CC2(O)C#N
Rotational constants A, B, C (GHz): 2.515, 1.5329, 1.34836
Dipole moment mu (Debye): 3.723
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1008.272
Zero-point vibrational energy (Hartree): 0.122783
Internal energy at 0 K (Hartree): -437.856995
Internal energy at 298.15 K (Hartree): -437.848526
Enthalpy at 298.15 K (Hartree): -437.847582
Free energy at 298.15 K (Hartree): -437.889637
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1607.3222603971
Atomization energy at 298.15 K (kcal/mol): -1616.228495634
Atomization enthalpy at 298.15 K (kcal/mol): -1625.118415637
Atomization free energy at 298.15 K (kcal/mol): -1498.0428230651