Molecule SMILES: OC1(CC#N)CN2CC12
Rotational constants A, B, C (GHz): 4.05322, 1.09565, 1.04198
Dipole moment mu (Debye): 2.3232
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1166.5911
Zero-point vibrational energy (Hartree): 0.135631
Internal energy at 0 K (Hartree): -417.970298
Internal energy at 298.15 K (Hartree): -417.962013
Enthalpy at 298.15 K (Hartree): -417.961068
Free energy at 298.15 K (Hartree): -418.00334
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1666.1499741291
Atomization energy at 298.15 K (kcal/mol): -1676.0602237661
Atomization enthalpy at 298.15 K (kcal/mol): -1685.542512265
Atomization free energy at 298.15 K (kcal/mol): -1550.383976264