Molecule SMILES: COC1CCC1CC#N
Rotational constants A, B, C (GHz): 3.31794, 0.92853, 0.77962
Dipole moment mu (Debye): 4.9891
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1476.8603
Zero-point vibrational energy (Hartree): 0.170309
Internal energy at 0 K (Hartree): -403.146353
Internal energy at 298.15 K (Hartree): -403.13679
Enthalpy at 298.15 K (Hartree): -403.135846
Free energy at 298.15 K (Hartree): -403.181596
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -1924.887622554
Atomization energy at 298.15 K (kcal/mol): -1936.6622014301
Atomization enthalpy at 298.15 K (kcal/mol): -1947.924105453
Atomization free energy at 298.15 K (kcal/mol): -1790.7544362591