Molecule SMILES: OC1C(CC#N)CC1=O
Rotational constants A, B, C (GHz): 3.06672, 1.04359, 0.89846
Dipole moment mu (Debye): 2.8633
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1270.4738
Zero-point vibrational energy (Hartree): 0.122712
Internal energy at 0 K (Hartree): -437.900845
Internal energy at 298.15 K (Hartree): -437.891927
Enthalpy at 298.15 K (Hartree): -437.890983
Free energy at 298.15 K (Hartree): -437.935298
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1634.838530047
Atomization energy at 298.15 K (kcal/mol): -1643.463013743
Atomization enthalpy at 298.15 K (kcal/mol): -1652.352933746
Atomization free energy at 298.15 K (kcal/mol): -1526.6955115141