Molecule SMILES: O=C1OC2(CCC12)C#N
Rotational constants A, B, C (GHz): 2.81936, 1.50472, 1.15847
Dipole moment mu (Debye): 4.3251
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1027.2514
Zero-point vibrational energy (Hartree): 0.101337
Internal energy at 0 K (Hartree): -436.704452
Internal energy at 298.15 K (Hartree): -436.697141
Enthalpy at 298.15 K (Hartree): -436.696197
Free energy at 298.15 K (Hartree): -436.736548
Heat capacity at 298.15 K (cal/mol K): 27.177
Atomization energy at 0 K (kcal/mol): -1511.9427749241
Atomization energy at 298.15 K (kcal/mol): -1519.798560095
Atomization enthalpy at 298.15 K (kcal/mol): -1527.502488088
Atomization free energy at 298.15 K (kcal/mol): -1415.69167945