Molecule SMILES: O=C1C(OC11CC1)C#N
Rotational constants A, B, C (GHz): 3.17245, 1.24352, 1.05424
Dipole moment mu (Debye): 4.3458
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1123.7568
Zero-point vibrational energy (Hartree): 0.099146
Internal energy at 0 K (Hartree): -436.668976
Internal energy at 298.15 K (Hartree): -436.661001
Enthalpy at 298.15 K (Hartree): -436.660057
Free energy at 298.15 K (Hartree): -436.702093
Heat capacity at 298.15 K (cal/mol K): 28.855
Atomization energy at 0 K (kcal/mol): -1489.6812656401
Atomization energy at 298.15 K (kcal/mol): -1497.120384835
Atomization enthalpy at 298.15 K (kcal/mol): -1504.824312828
Atomization free energy at 298.15 K (kcal/mol): -1394.070856855