Molecule SMILES: O=C1CC2(OCC12)C#N
Rotational constants A, B, C (GHz): 3.08765, 1.38248, 1.13444
Dipole moment mu (Debye): 2.1787
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1042.0776
Zero-point vibrational energy (Hartree): 0.100037
Internal energy at 0 K (Hartree): -436.672383
Internal energy at 298.15 K (Hartree): -436.664858
Enthalpy at 298.15 K (Hartree): -436.663914
Free energy at 298.15 K (Hartree): -436.704786
Heat capacity at 298.15 K (cal/mol K): 27.796
Atomization energy at 0 K (kcal/mol): -1491.8191888031
Atomization energy at 298.15 K (kcal/mol): -1499.540687048
Atomization enthalpy at 298.15 K (kcal/mol): -1507.244615041
Atomization free energy at 298.15 K (kcal/mol): -1395.7607385921