Molecule SMILES: OC1CC2(CC#N)OC12
Rotational constants A, B, C (GHz): 4.36421, 0.95233, 0.9102
Dipole moment mu (Debye): 3.9972
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1273.3405
Zero-point vibrational energy (Hartree): 0.123399
Internal energy at 0 K (Hartree): -437.856782
Internal energy at 298.15 K (Hartree): -437.848529
Enthalpy at 298.15 K (Hartree): -437.847584
Free energy at 298.15 K (Hartree): -437.890282
Heat capacity at 298.15 K (cal/mol K): 30.538
Atomization energy at 0 K (kcal/mol): -1607.1886009801
Atomization energy at 298.15 K (kcal/mol): -1616.230378161
Atomization enthalpy at 298.15 K (kcal/mol): -1625.119670655
Atomization free energy at 298.15 K (kcal/mol): -1498.44756637