Molecule SMILES: OC1(CN2CC12)C#C
Rotational constants A, B, C (GHz): 4.0647, 1.72216, 1.53578
Dipole moment mu (Debye): 1.8295
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 854.7735
Zero-point vibrational energy (Hartree): 0.117493
Internal energy at 0 K (Hartree): -362.569342
Internal energy at 298.15 K (Hartree): -362.561913
Enthalpy at 298.15 K (Hartree): -362.560969
Free energy at 298.15 K (Hartree): -362.600637
Heat capacity at 298.15 K (cal/mol K): 28.634
Atomization energy at 0 K (kcal/mol): -1467.341317731
Atomization energy at 298.15 K (kcal/mol): -1476.011609584
Atomization enthalpy at 298.15 K (kcal/mol): -1484.309161091
Atomization free energy at 298.15 K (kcal/mol): -1366.5997678531