Molecule SMILES: OC1(COC11CC1)C#N
Rotational constants A, B, C (GHz): 2.3495, 1.50067, 1.36548
Dipole moment mu (Debye): 2.2062
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1027.6223
Zero-point vibrational energy (Hartree): 0.122354
Internal energy at 0 K (Hartree): -437.850536
Internal energy at 298.15 K (Hartree): -437.84198
Enthalpy at 298.15 K (Hartree): -437.841035
Free energy at 298.15 K (Hartree): -437.883927
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1603.2691797661
Atomization energy at 298.15 K (kcal/mol): -1612.12082172
Atomization enthalpy at 298.15 K (kcal/mol): -1621.010114214
Atomization free energy at 298.15 K (kcal/mol): -1494.459746675