Molecule SMILES: OC(C#N)C1CN2CC12
Rotational constants A, B, C (GHz): 3.00985, 1.1926, 0.9566
Dipole moment mu (Debye): 2.1547
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1210.7578
Zero-point vibrational energy (Hartree): 0.136287
Internal energy at 0 K (Hartree): -417.957764
Internal energy at 298.15 K (Hartree): -417.949393
Enthalpy at 298.15 K (Hartree): -417.948449
Free energy at 298.15 K (Hartree): -417.991295
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1658.284776323
Atomization energy at 298.15 K (kcal/mol): -1668.141060186
Atomization enthalpy at 298.15 K (kcal/mol): -1677.623976194
Atomization free energy at 298.15 K (kcal/mol): -1542.825630359