Molecule SMILES: OCC1(CC(=O)O1)C#N
Rotational constants A, B, C (GHz): 2.50059, 1.33622, 1.05584
Dipole moment mu (Debye): 3.6327
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.3023
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1118.5452
Zero-point vibrational energy (Hartree): 0.099644
Internal energy at 0 K (Hartree): -473.848164
Internal energy at 298.15 K (Hartree): -473.839844
Enthalpy at 298.15 K (Hartree): -473.8389
Free energy at 298.15 K (Hartree): -473.88157
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1465.4474955691
Atomization energy at 298.15 K (kcal/mol): -1472.6694966501
Atomization enthalpy at 298.15 K (kcal/mol): -1480.3734246431
Atomization free energy at 298.15 K (kcal/mol): -1369.7624132131