Molecule SMILES: O=C1CC(CC#N)CO1
Rotational constants A, B, C (GHz): 4.26478, 0.9311, 0.87289
Dipole moment mu (Debye): 3.1323
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1296.5644
Zero-point vibrational energy (Hartree): 0.125367
Internal energy at 0 K (Hartree): -437.948567
Internal energy at 298.15 K (Hartree): -437.940496
Enthalpy at 298.15 K (Hartree): -437.939552
Free energy at 298.15 K (Hartree): -437.982106
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1664.7845145451
Atomization energy at 298.15 K (kcal/mol): -1673.9404983641
Atomization enthalpy at 298.15 K (kcal/mol): -1682.830418367
Atomization free energy at 298.15 K (kcal/mol): -1556.067952786