Molecule SMILES: COC1(CC(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.65274, 1.23947, 1.0104
Dipole moment mu (Debye): 2.4432
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1187.427
Zero-point vibrational energy (Hartree): 0.121163
Internal energy at 0 K (Hartree): -437.890021
Internal energy at 298.15 K (Hartree): -437.880979
Enthalpy at 298.15 K (Hartree): -437.880035
Free energy at 298.15 K (Hartree): -437.925163
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1628.0463726311
Atomization energy at 298.15 K (kcal/mol): -1636.5930452111
Atomization enthalpy at 298.15 K (kcal/mol): -1645.482965214
Atomization free energy at 298.15 K (kcal/mol): -1520.3357077991