Molecule SMILES: O=C1CC2(CC#N)OC12
Rotational constants A, B, C (GHz): 4.77124, 0.96023, 0.89088
Dipole moment mu (Debye): 3.4395
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1241.6264
Zero-point vibrational energy (Hartree): 0.099237
Internal energy at 0 K (Hartree): -436.669147
Internal energy at 298.15 K (Hartree): -436.661224
Enthalpy at 298.15 K (Hartree): -436.66028
Free energy at 298.15 K (Hartree): -436.702468
Heat capacity at 298.15 K (cal/mol K): 28.627
Atomization energy at 0 K (kcal/mol): -1489.7885696791
Atomization energy at 298.15 K (kcal/mol): -1497.2603193421
Atomization enthalpy at 298.15 K (kcal/mol): -1504.964247335
Atomization free energy at 298.15 K (kcal/mol): -1394.30617273