Molecule SMILES: NC1(CCC2OC12)C#N
Rotational constants A, B, C (GHz): 2.61527, 1.50799, 1.3402
Dipole moment mu (Debye): 1.3937
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1017.6416
Zero-point vibrational energy (Hartree): 0.137331
Internal energy at 0 K (Hartree): -418.005811
Internal energy at 298.15 K (Hartree): -417.997799
Enthalpy at 298.15 K (Hartree): -417.996855
Free energy at 298.15 K (Hartree): -418.038161
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1688.434701246
Atomization energy at 298.15 K (kcal/mol): -1698.51626084
Atomization enthalpy at 298.15 K (kcal/mol): -1707.999176848
Atomization free energy at 298.15 K (kcal/mol): -1572.234467153