Molecule SMILES: OCC1CC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.69518, 0.86104, 0.81795
Dipole moment mu (Debye): 3.2226
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1403.1106
Zero-point vibrational energy (Hartree): 0.122634
Internal energy at 0 K (Hartree): -437.88407
Internal energy at 298.15 K (Hartree): -437.874724
Enthalpy at 298.15 K (Hartree): -437.87378
Free energy at 298.15 K (Hartree): -437.919347
Heat capacity at 298.15 K (cal/mol K): 32.406
Atomization energy at 0 K (kcal/mol): -1624.3120665721
Atomization energy at 298.15 K (kcal/mol): -1632.667976416
Atomization enthalpy at 298.15 K (kcal/mol): -1641.557896419
Atomization free energy at 298.15 K (kcal/mol): -1516.6861154551