Molecule SMILES: OC1CC2(C1)OC2C#N
Rotational constants A, B, C (GHz): 2.93414, 1.1851, 0.99069
Dipole moment mu (Debye): 3.8322
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1190.7101
Zero-point vibrational energy (Hartree): 0.122831
Internal energy at 0 K (Hartree): -437.856726
Internal energy at 298.15 K (Hartree): -437.848361
Enthalpy at 298.15 K (Hartree): -437.847417
Free energy at 298.15 K (Hartree): -437.890281
Heat capacity at 298.15 K (cal/mol K): 30.977
Atomization energy at 0 K (kcal/mol): -1607.1534604761
Atomization energy at 298.15 K (kcal/mol): -1616.1249566491
Atomization enthalpy at 298.15 K (kcal/mol): -1625.014876652
Atomization free energy at 298.15 K (kcal/mol): -1498.446938861