Molecule SMILES: OCC1(CC1C=O)C#N
Rotational constants A, B, C (GHz): 2.11165, 1.26994, 0.95619
Dipole moment mu (Debye): 4.3425
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1234.9316
Zero-point vibrational energy (Hartree): 0.122611
Internal energy at 0 K (Hartree): -437.885309
Internal energy at 298.15 K (Hartree): -437.876121
Enthalpy at 298.15 K (Hartree): -437.875177
Free energy at 298.15 K (Hartree): -437.919616
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1625.0895502231
Atomization energy at 298.15 K (kcal/mol): -1633.544606489
Atomization enthalpy at 298.15 K (kcal/mol): -1642.434526492
Atomization free energy at 298.15 K (kcal/mol): -1516.8549153761